Molecule SMILES: OC1C2C3C1C2C3=O
Rotational constants A, B, C (GHz): 6.86307, 1.49858, 1.4415
Dipole moment mu (Debye): 3.8752
Isotropic polarizability alpha (Bohr^3): 62.15
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2517
Electronic spatial extent r2 (Bohr^2): 844.3197
Zero-point vibrational energy (Hartree): 0.107319
Internal energy at 0 K (Hartree): -382.476628
Internal energy at 298.15 K (Hartree): -382.470325
Enthalpy at 298.15 K (Hartree): -382.469381
Free energy at 298.15 K (Hartree): -382.506956
Heat capacity at 298.15 K (cal/mol K): 24.437
Atomization energy at 0 K (kcal/mol): -1421.4333868001
Atomization energy at 298.15 K (kcal/mol): -1429.921701043
Atomization enthalpy at 298.15 K (kcal/mol): -1437.626256545
Atomization free energy at 298.15 K (kcal/mol): -1326.822599852