Molecule SMILES: OC1C2C1C1C2CC1=O
Rotational constants A, B, C (GHz): 3.12907, 1.34085, 1.19403
Dipole moment mu (Debye): 1.7893
Isotropic polarizability alpha (Bohr^3): 71.6
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.2056
Electronic spatial extent r2 (Bohr^2): 1066.8017
Zero-point vibrational energy (Hartree): 0.13537
Internal energy at 0 K (Hartree): -421.776856
Internal energy at 298.15 K (Hartree): -421.769349
Enthalpy at 298.15 K (Hartree): -421.768404
Free energy at 298.15 K (Hartree): -421.808756
Heat capacity at 298.15 K (cal/mol K): 29.862
Atomization energy at 0 K (kcal/mol): -1705.6384879901
Atomization energy at 298.15 K (kcal/mol): -1716.0375671381
Atomization enthalpy at 298.15 K (kcal/mol): -1725.519855637
Atomization free energy at 298.15 K (kcal/mol): -1589.5160650131