Molecule SMILES: OC1C2C3C2C1C3C=O
Rotational constants A, B, C (GHz): 3.4449, 1.33275, 1.18786
Dipole moment mu (Debye): 1.8915
Isotropic polarizability alpha (Bohr^3): 71.89
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 1057.5373
Zero-point vibrational energy (Hartree): 0.135638
Internal energy at 0 K (Hartree): -421.776838
Internal energy at 298.15 K (Hartree): -421.769218
Enthalpy at 298.15 K (Hartree): -421.768274
Free energy at 298.15 K (Hartree): -421.809136
Heat capacity at 298.15 K (cal/mol K): 29.309
Atomization energy at 0 K (kcal/mol): -1705.6271928281
Atomization energy at 298.15 K (kcal/mol): -1715.9553634591
Atomization enthalpy at 298.15 K (kcal/mol): -1725.438279467
Atomization free energy at 298.15 K (kcal/mol): -1589.7545184331