A B C Rotational Constant Calculator
calculates the point group, Principal Moments of Inertia, Rotational Constants, Entropy, and Gibbs Free Energy of Rotation of a polyatomic molecule.
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Molecule atoms and coordinates in XYZ or MDL ".mol" format:

Temperature: K     Symmetry tolerance:     Force Rotation symmetry number:

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Internal Energy and Enthalpy of Translation and Rotation
Contribution of rotation alone (r) and translation and rotation (t+r) in kJ/mol.
Linear Nonlinear
U-U(0) r U-U(0) t+r H-H(0) t+r U-U(0) r U-U(0) t+r H-H(0) t+r
T/K RT 5/2RT 7/2RT 3/2RT 3RT 4RT
100 0.8315 2.0786 2.9101 1.2472 2.4944 3.3258
200 1.6629 4.1573 5.8202 2.4944 4.9887 6.6516
298.15 2.4790 6.1974 8.6764 3.7185 7.4369 9.9159
300 2.4944 6.2359 8.7302 3.7415 7.4831 9.9774
310 2.5775 6.4437 9.0212 3.8662 7.7325 10.3100
310.15 2.5787 6.4469 9.0256 3.8681 7.7362 10.3150
400 3.3258 8.3145 11.6403 4.9887 9.9774 13.3032
500 4.1573 10.3931 14.5504 6.2359 12.4718 16.6290
1000 8.3145 20.7863 29.1008 12.4718 24.9435 33.2580

Colby College Chemistry, T. W. Shattuck, 6/28/2011