Molecule SMILES: OC1CC2(O)C1CC2=O
Rotational constants A, B, C (GHz): 2.71091, 1.41841, 1.13879
Dipole moment mu (Debye): 2.5056
Isotropic polarizability alpha (Bohr^3): 68.56
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1084.5733
Zero-point vibrational energy (Hartree): 0.133793
Internal energy at 0 K (Hartree): -458.942662
Internal energy at 298.15 K (Hartree): -458.934013
Enthalpy at 298.15 K (Hartree): -458.933069
Free energy at 298.15 K (Hartree): -458.97604
Heat capacity at 298.15 K (cal/mol K): 32.617
Atomization energy at 0 K (kcal/mol): -1673.0073924811
Atomization energy at 298.15 K (kcal/mol): -1682.689228842
Atomization enthalpy at 298.15 K (kcal/mol): -1692.17214485
Atomization free energy at 298.15 K (kcal/mol): -1557.5564041341