Molecule SMILES: CC1C2COCC2C1=O
Rotational constants A, B, C (GHz): 2.33992, 1.75794, 1.3144
Dipole moment mu (Debye): 3.0659
Isotropic polarizability alpha (Bohr^3): 74.64
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): -0.0235
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 1034.1917
Zero-point vibrational energy (Hartree): 0.160179
Internal energy at 0 K (Hartree): -423.042269
Internal energy at 298.15 K (Hartree): -423.034263
Enthalpy at 298.15 K (Hartree): -423.033318
Free energy at 298.15 K (Hartree): -423.075055
Heat capacity at 298.15 K (cal/mol K): 30.611
Atomization energy at 0 K (kcal/mol): -1871.844914293
Atomization energy at 298.15 K (kcal/mol): -1883.707971938
Atomization enthalpy at 298.15 K (kcal/mol): -1894.3762524471
Atomization free energy at 298.15 K (kcal/mol): -1742.9075025181