Molecule SMILES: OC1C(OC=O)C1C=O
Rotational constants A, B, C (GHz): 2.58042, 1.30248, 1.13507
Dipole moment mu (Debye): 5.4563
Isotropic polarizability alpha (Bohr^3): 63.97
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): -0.0516
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 1101.0158
Zero-point vibrational energy (Hartree): 0.109659
Internal energy at 0 K (Hartree): -494.899567
Internal energy at 298.15 K (Hartree): -494.890882
Enthalpy at 298.15 K (Hartree): -494.889938
Free energy at 298.15 K (Hartree): -494.933476
Heat capacity at 298.15 K (cal/mol K): 30.706
Atomization energy at 0 K (kcal/mol): -1509.6316592771
Atomization energy at 298.15 K (kcal/mol): -1517.513172317
Atomization enthalpy at 298.15 K (kcal/mol): -1525.810096315
Atomization free energy at 298.15 K (kcal/mol): -1407.628816309