Molecule SMILES: OC1CCC2OC1C2=O
Rotational constants A, B, C (GHz): 2.22954, 1.91901, 1.48845
Dipole moment mu (Debye): 3.5725
Isotropic polarizability alpha (Bohr^3): 67.27
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.2282
Electronic spatial extent r2 (Bohr^2): 947.0129
Zero-point vibrational energy (Hartree): 0.13669
Internal energy at 0 K (Hartree): -458.956636
Internal energy at 298.15 K (Hartree): -458.949043
Enthalpy at 298.15 K (Hartree): -458.948098
Free energy at 298.15 K (Hartree): -458.988644
Heat capacity at 298.15 K (cal/mol K): 29.504
Atomization energy at 0 K (kcal/mol): -1681.7762032471
Atomization energy at 298.15 K (kcal/mol): -1692.1206891121
Atomization enthalpy at 298.15 K (kcal/mol): -1701.6029776111
Atomization free energy at 298.15 K (kcal/mol): -1565.4655275701