Molecule SMILES: CC(=O)C(=N)OCC=O
Rotational constants A, B, C (GHz): 4.40349, 0.75113, 0.64683
Dipole moment mu (Debye): 2.0091
Isotropic polarizability alpha (Bohr^3): 68.38
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): -0.0652
HOMO-LUMO gap (Hartree): 0.1951
Electronic spatial extent r2 (Bohr^2): 1641.9076
Zero-point vibrational energy (Hartree): 0.119785
Internal energy at 0 K (Hartree): -475.040641
Internal energy at 298.15 K (Hartree): -475.030609
Enthalpy at 298.15 K (Hartree): -475.029665
Free energy at 298.15 K (Hartree): -475.077673
Heat capacity at 298.15 K (cal/mol K): 33.252
Atomization energy at 0 K (kcal/mol): -1585.885925448
Atomization energy at 298.15 K (kcal/mol): -1593.810736609
Atomization enthalpy at 298.15 K (kcal/mol): -1602.700656612
Atomization free energy at 298.15 K (kcal/mol): -1479.1052289541