Molecule SMILES: CC1CC1C(O)C=O
Rotational constants A, B, C (GHz): 4.09158, 1.2608, 1.06082
Dipole moment mu (Debye): 2.4069
Isotropic polarizability alpha (Bohr^3): 69.38
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): -0.0348
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 1125.6665
Zero-point vibrational energy (Hartree): 0.151747
Internal energy at 0 K (Hartree): -384.936214
Internal energy at 298.15 K (Hartree): -384.927456
Enthalpy at 298.15 K (Hartree): -384.926511
Free energy at 298.15 K (Hartree): -384.969896
Heat capacity at 298.15 K (cal/mol K): 31.65
Atomization energy at 0 K (kcal/mol): -1709.1424982461
Atomization energy at 298.15 K (kcal/mol): -1719.6444888701
Atomization enthalpy at 298.15 K (kcal/mol): -1729.720400883
Atomization free energy at 298.15 K (kcal/mol): -1589.8944529401