Molecule SMILES: OC1CC1OC=O
Rotational constants A, B, C (GHz): 5.47302, 1.85617, 1.54037
Dipole moment mu (Debye): 3.5919
Isotropic polarizability alpha (Bohr^3): 51.05
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): 0.0002
HOMO-LUMO gap (Hartree): 0.2593
Electronic spatial extent r2 (Bohr^2): 768.7283
Zero-point vibrational energy (Hartree): 0.099784
Internal energy at 0 K (Hartree): -381.580675
Internal energy at 298.15 K (Hartree): -381.573465
Enthalpy at 298.15 K (Hartree): -381.572521
Free energy at 298.15 K (Hartree): -381.612402
Heat capacity at 298.15 K (cal/mol K): 24.924
Atomization energy at 0 K (kcal/mol): -1253.896013908
Atomization energy at 298.15 K (kcal/mol): -1260.9253697261
Atomization enthalpy at 298.15 K (kcal/mol): -1268.037556732
Atomization free energy at 298.15 K (kcal/mol): -1169.034206784