Molecule SMILES: OC1C2CC2(C=O)C1=O
Rotational constants A, B, C (GHz): 3.08229, 1.31566, 1.02201
Dipole moment mu (Debye): 2.0283
Isotropic polarizability alpha (Bohr^3): 67.83
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0469
HOMO-LUMO gap (Hartree): 0.1949
Electronic spatial extent r2 (Bohr^2): 1116.3913
Zero-point vibrational energy (Hartree): 0.110546
Internal energy at 0 K (Hartree): -457.754145
Internal energy at 298.15 K (Hartree): -457.745687
Enthalpy at 298.15 K (Hartree): -457.744742
Free energy at 298.15 K (Hartree): -457.787608
Heat capacity at 298.15 K (cal/mol K): 30.257
Atomization energy at 0 K (kcal/mol): -1555.0538982421
Atomization energy at 298.15 K (kcal/mol): -1563.078483334
Atomization enthalpy at 298.15 K (kcal/mol): -1571.374779823
Atomization free energy at 298.15 K (kcal/mol): -1453.0272099321