Molecule SMILES: OCC(=O)OC(=N)C=O
Rotational constants A, B, C (GHz): 5.15911, 0.76234, 0.70886
Dipole moment mu (Debye): 2.1205
Isotropic polarizability alpha (Bohr^3): 61.39
HOMO energy (Hartree): -0.285
LUMO energy (Hartree): -0.1019
HOMO-LUMO gap (Hartree): 0.1831
Electronic spatial extent r2 (Bohr^2): 1512.0429
Zero-point vibrational energy (Hartree): 0.097147
Internal energy at 0 K (Hartree): -510.982781
Internal energy at 298.15 K (Hartree): -510.973339
Enthalpy at 298.15 K (Hartree): -510.972395
Free energy at 298.15 K (Hartree): -511.018786
Heat capacity at 298.15 K (cal/mol K): 31.374
Atomization energy at 0 K (kcal/mol): -1413.2450218591
Atomization energy at 298.15 K (kcal/mol): -1419.762330333
Atomization enthalpy at 298.15 K (kcal/mol): -1427.466258326
Atomization free energy at 298.15 K (kcal/mol): -1318.934811722