Molecule SMILES: O=CC12CC1CC2=O
Rotational constants A, B, C (GHz): 3.54952, 1.87482, 1.39322
Dipole moment mu (Debye): 2.9174
Isotropic polarizability alpha (Bohr^3): 64.09
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0423
HOMO-LUMO gap (Hartree): 0.2055
Electronic spatial extent r2 (Bohr^2): 862.2983
Zero-point vibrational energy (Hartree): 0.106128
Internal energy at 0 K (Hartree): -382.541961
Internal energy at 298.15 K (Hartree): -382.534863
Enthalpy at 298.15 K (Hartree): -382.533919
Free energy at 298.15 K (Hartree): -382.573513
Heat capacity at 298.15 K (cal/mol K): 25.885
Atomization energy at 0 K (kcal/mol): -1462.4304322971
Atomization energy at 298.15 K (kcal/mol): -1470.419876885
Atomization enthalpy at 298.15 K (kcal/mol): -1478.124432387
Atomization free energy at 298.15 K (kcal/mol): -1368.587716365