Molecule SMILES: O=CC1CC(C1)C=O
Rotational constants A, B, C (GHz): 7.43084, 0.9232, 0.90314
Dipole moment mu (Debye): 1.1827
Isotropic polarizability alpha (Bohr^3): 67.06
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): -0.0448
HOMO-LUMO gap (Hartree): 0.2081
Electronic spatial extent r2 (Bohr^2): 1233.5183
Zero-point vibrational energy (Hartree): 0.128581
Internal energy at 0 K (Hartree): -383.743899
Internal energy at 298.15 K (Hartree): -383.735769
Enthalpy at 298.15 K (Hartree): -383.734825
Free energy at 298.15 K (Hartree): -383.777724
Heat capacity at 298.15 K (cal/mol K): 28.117
Atomization energy at 0 K (kcal/mol): -1588.8057248251
Atomization energy at 298.15 K (kcal/mol): -1597.924685613
Atomization enthalpy at 298.15 K (kcal/mol): -1606.815233125
Atomization free energy at 298.15 K (kcal/mol): -1483.018375078