Molecule SMILES: COC12CC1C(O)C2=O
Rotational constants A, B, C (GHz): 3.00367, 1.33172, 1.05342
Dipole moment mu (Debye): 1.4704
Isotropic polarizability alpha (Bohr^3): 69.68
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.2045
Electronic spatial extent r2 (Bohr^2): 1147.3635
Zero-point vibrational energy (Hartree): 0.13363
Internal energy at 0 K (Hartree): -458.92813
Internal energy at 298.15 K (Hartree): -458.919102
Enthalpy at 298.15 K (Hartree): -458.918158
Free energy at 298.15 K (Hartree): -458.962158
Heat capacity at 298.15 K (cal/mol K): 32.583
Atomization energy at 0 K (kcal/mol): -1663.8884316931
Atomization energy at 298.15 K (kcal/mol): -1673.332442143
Atomization enthalpy at 298.15 K (kcal/mol): -1682.815358151
Atomization free energy at 298.15 K (kcal/mol): -1548.845324196