Molecule SMILES: OC1CC(O)C(C1)C=O
Rotational constants A, B, C (GHz): 2.05683, 1.34366, 0.88265
Dipole moment mu (Debye): 3.8732
Isotropic polarizability alpha (Bohr^3): 71.98
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0182
HOMO-LUMO gap (Hartree): 0.2305
Electronic spatial extent r2 (Bohr^2): 1297.2016
Zero-point vibrational energy (Hartree): 0.158128
Internal energy at 0 K (Hartree): -460.176607
Internal energy at 298.15 K (Hartree): -460.167303
Enthalpy at 298.15 K (Hartree): -460.166359
Free energy at 298.15 K (Hartree): -460.211462
Heat capacity at 298.15 K (cal/mol K): 34.077
Atomization energy at 0 K (kcal/mol): -1819.4673655721
Atomization energy at 298.15 K (kcal/mol): -1830.515289026
Atomization enthalpy at 298.15 K (kcal/mol): -1841.1841970441
Atomization free energy at 298.15 K (kcal/mol): -1691.572246246