Molecule SMILES: OC1CCC(O)C1C=O
Rotational constants A, B, C (GHz): 2.20068, 1.4788, 1.10401
Dipole moment mu (Debye): 4.7975
Isotropic polarizability alpha (Bohr^3): 71.58
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): -0.0087
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1152.4705
Zero-point vibrational energy (Hartree): 0.158534
Internal energy at 0 K (Hartree): -460.172295
Internal energy at 298.15 K (Hartree): -460.163052
Enthalpy at 298.15 K (Hartree): -460.162107
Free energy at 298.15 K (Hartree): -460.207086
Heat capacity at 298.15 K (cal/mol K): 33.984
Atomization energy at 0 K (kcal/mol): -1816.7615467641
Atomization energy at 298.15 K (kcal/mol): -1827.847748267
Atomization enthalpy at 298.15 K (kcal/mol): -1838.516028776
Atomization free energy at 298.15 K (kcal/mol): -1688.8262668621