Molecule SMILES: C1C(CO1)(CO)C=O
Rotational constants A, B, C (GHz): 3.15094, 1.71817, 1.37995
Dipole moment mu (Debye): 1.5957
Isotropic polarizability alpha (Bohr^3): 60.8
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): -0.0478
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 917.0839
Zero-point vibrational energy (Hartree): 0.129366
Internal energy at 0 K (Hartree): -420.853038
Internal energy at 298.15 K (Hartree): -420.84497
Enthalpy at 298.15 K (Hartree): -420.844026
Free energy at 298.15 K (Hartree): -420.886211
Heat capacity at 298.15 K (cal/mol K): 28.407
Atomization energy at 0 K (kcal/mol): -1520.6155768131
Atomization energy at 298.15 K (kcal/mol): -1529.77281565
Atomization enthalpy at 298.15 K (kcal/mol): -1538.663363162
Atomization free energy at 298.15 K (kcal/mol): -1414.1630675261