Molecule SMILES: OC1C(=O)C2OC12C=O
Rotational constants A, B, C (GHz): 2.77581, 1.32815, 1.15506
Dipole moment mu (Debye): 2.5335
Isotropic polarizability alpha (Bohr^3): 60.83
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): -0.0737
HOMO-LUMO gap (Hartree): 0.1807
Electronic spatial extent r2 (Bohr^2): 1050.3167
Zero-point vibrational energy (Hartree): 0.086138
Internal energy at 0 K (Hartree): -493.664155
Internal energy at 298.15 K (Hartree): -493.656107
Enthalpy at 298.15 K (Hartree): -493.655163
Free energy at 298.15 K (Hartree): -493.697295
Heat capacity at 298.15 K (cal/mol K): 28.651
Atomization energy at 0 K (kcal/mol): -1362.2511304831
Atomization energy at 298.15 K (kcal/mol): -1368.755261268
Atomization enthalpy at 298.15 K (kcal/mol): -1375.866193256
Atomization free energy at 298.15 K (kcal/mol): -1273.136694866