Molecule SMILES: OC1COC2CC2C1=O
Rotational constants A, B, C (GHz): 2.18204, 1.90045, 1.39268
Dipole moment mu (Debye): 3.2372
Isotropic polarizability alpha (Bohr^3): 68.25
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.0254
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 972.9756
Zero-point vibrational energy (Hartree): 0.136839
Internal energy at 0 K (Hartree): -458.956906
Internal energy at 298.15 K (Hartree): -458.949271
Enthalpy at 298.15 K (Hartree): -458.948327
Free energy at 298.15 K (Hartree): -458.988938
Heat capacity at 298.15 K (cal/mol K): 29.834
Atomization energy at 0 K (kcal/mol): -1681.9456306771
Atomization energy at 298.15 K (kcal/mol): -1692.2637611641
Atomization enthalpy at 298.15 K (kcal/mol): -1701.746677172
Atomization free energy at 298.15 K (kcal/mol): -1565.650015216