Molecule SMILES: COC1CC2C1OC2=O
Rotational constants A, B, C (GHz): 3.62462, 1.1188, 1.07418
Dipole moment mu (Debye): 4.8796
Isotropic polarizability alpha (Bohr^3): 68.78
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): 0.0087
HOMO-LUMO gap (Hartree): 0.2741
Electronic spatial extent r2 (Bohr^2): 1180.0302
Zero-point vibrational energy (Hartree): 0.135644
Internal energy at 0 K (Hartree): -458.955689
Internal energy at 298.15 K (Hartree): -458.947619
Enthalpy at 298.15 K (Hartree): -458.946674
Free energy at 298.15 K (Hartree): -458.988995
Heat capacity at 298.15 K (cal/mol K): 29.493
Atomization energy at 0 K (kcal/mol): -1681.1819522241
Atomization energy at 298.15 K (kcal/mol): -1691.227116296
Atomization enthalpy at 298.15 K (kcal/mol): -1700.709404795
Atomization free energy at 298.15 K (kcal/mol): -1565.685783229