Molecule SMILES: O=CC12CC1C=CC2=O
Rotational constants A, B, C (GHz): 2.71538, 1.65674, 1.18101
Dipole moment mu (Debye): 3.6994
Isotropic polarizability alpha (Bohr^3): 72.02
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0676
HOMO-LUMO gap (Hartree): 0.1811
Electronic spatial extent r2 (Bohr^2): 1010.3177
Zero-point vibrational energy (Hartree): 0.112624
Internal energy at 0 K (Hartree): -420.655965
Internal energy at 298.15 K (Hartree): -420.648512
Enthalpy at 298.15 K (Hartree): -420.647568
Free energy at 298.15 K (Hartree): -420.688032
Heat capacity at 298.15 K (cal/mol K): 27.998
Atomization energy at 0 K (kcal/mol): -1630.1209173851
Atomization energy at 298.15 K (kcal/mol): -1638.776776531
Atomization enthalpy at 298.15 K (kcal/mol): -1647.073700529
Atomization free energy at 298.15 K (kcal/mol): -1527.4742501831