Molecule SMILES: OC1CC1C(=O)C=O
Rotational constants A, B, C (GHz): 3.94381, 1.42355, 1.24823
Dipole moment mu (Debye): 1.5595
Isotropic polarizability alpha (Bohr^3): 61.35
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): -0.0993
HOMO-LUMO gap (Hartree): 0.1544
Electronic spatial extent r2 (Bohr^2): 963.1281
Zero-point vibrational energy (Hartree): 0.10515
Internal energy at 0 K (Hartree): -419.678947
Internal energy at 298.15 K (Hartree): -419.671292
Enthalpy at 298.15 K (Hartree): -419.670348
Free energy at 298.15 K (Hartree): -419.711304
Heat capacity at 298.15 K (cal/mol K): 27.643
Atomization energy at 0 K (kcal/mol): -1411.7145274081
Atomization energy at 298.15 K (kcal/mol): -1419.353821974
Atomization enthalpy at 298.15 K (kcal/mol): -1427.058377476
Atomization free energy at 298.15 K (kcal/mol): -1318.120932549