Molecule SMILES: OCCOC(CO)C=O
Rotational constants A, B, C (GHz): 2.49093, 0.89074, 0.71806
Dipole moment mu (Debye): 1.6157
Isotropic polarizability alpha (Bohr^3): 69.09
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): -0.0389
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 1567.2401
Zero-point vibrational energy (Hartree): 0.155819
Internal energy at 0 K (Hartree): -497.280598
Internal energy at 298.15 K (Hartree): -497.270063
Enthalpy at 298.15 K (Hartree): -497.269119
Free energy at 298.15 K (Hartree): -497.317924
Heat capacity at 298.15 K (cal/mol K): 36.119
Atomization energy at 0 K (kcal/mol): -1748.0468012281
Atomization energy at 298.15 K (kcal/mol): -1758.321633594
Atomization enthalpy at 298.15 K (kcal/mol): -1768.990541612
Atomization free energy at 298.15 K (kcal/mol): -1621.446232969