Molecule SMILES: OC1C2C3C2C1(O)C3=O
Rotational constants A, B, C (GHz): 2.24156, 1.88057, 1.61755
Dipole moment mu (Debye): 2.5689
Isotropic polarizability alpha (Bohr^3): 64.47
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.2467
Electronic spatial extent r2 (Bohr^2): 902.3955
Zero-point vibrational energy (Hartree): 0.111711
Internal energy at 0 K (Hartree): -457.72662
Internal energy at 298.15 K (Hartree): -457.719056
Enthalpy at 298.15 K (Hartree): -457.718112
Free energy at 298.15 K (Hartree): -457.758368
Heat capacity at 298.15 K (cal/mol K): 29.437
Atomization energy at 0 K (kcal/mol): -1537.7817130171
Atomization energy at 298.15 K (kcal/mol): -1546.3672911551
Atomization enthalpy at 298.15 K (kcal/mol): -1554.664215153
Atomization free energy at 298.15 K (kcal/mol): -1434.6788467721