Molecule SMILES: CC(O)C(=N)OCC=O
Rotational constants A, B, C (GHz): 4.07357, 0.72363, 0.64132
Dipole moment mu (Debye): 1.2537
Isotropic polarizability alpha (Bohr^3): 70.75
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): -0.0501
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 1687.4495
Zero-point vibrational energy (Hartree): 0.143716
Internal energy at 0 K (Hartree): -476.229536
Internal energy at 298.15 K (Hartree): -476.219211
Enthalpy at 298.15 K (Hartree): -476.218267
Free energy at 298.15 K (Hartree): -476.266521
Heat capacity at 298.15 K (cal/mol K): 35.405
Atomization energy at 0 K (kcal/mol): -1704.076618089
Atomization energy at 298.15 K (kcal/mol): -1713.594674601
Atomization enthalpy at 298.15 K (kcal/mol): -1723.6705866141
Atomization free energy at 298.15 K (kcal/mol): -1583.8954669001