Molecule SMILES: OC12CC1OCC2=O
Rotational constants A, B, C (GHz): 2.88712, 2.61083, 1.61257
Dipole moment mu (Debye): 1.3182
Isotropic polarizability alpha (Bohr^3): 57.9
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0356
HOMO-LUMO gap (Hartree): 0.2075
Electronic spatial extent r2 (Bohr^2): 774.4356
Zero-point vibrational energy (Hartree): 0.106183
Internal energy at 0 K (Hartree): -419.66911
Internal energy at 298.15 K (Hartree): -419.662112
Enthalpy at 298.15 K (Hartree): -419.661168
Free energy at 298.15 K (Hartree): -419.70021
Heat capacity at 298.15 K (cal/mol K): 26.356
Atomization energy at 0 K (kcal/mol): -1405.5417213751
Atomization energy at 298.15 K (kcal/mol): -1413.593289354
Atomization enthalpy at 298.15 K (kcal/mol): -1421.297844856
Atomization free energy at 298.15 K (kcal/mol): -1311.159347703