Molecule SMILES: C(CC(=O)C(=N)N)C=O
Rotational constants A, B, C (GHz): 4.42986, 0.68503, 0.6061
Dipole moment mu (Debye): 2.2181
Isotropic polarizability alpha (Bohr^3): 72.35
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0698
HOMO-LUMO gap (Hartree): 0.1799
Electronic spatial extent r2 (Bohr^2): 1737.6325
Zero-point vibrational energy (Hartree): 0.133463
Internal energy at 0 K (Hartree): -455.176929
Internal energy at 298.15 K (Hartree): -455.166949
Enthalpy at 298.15 K (Hartree): -455.166005
Free energy at 298.15 K (Hartree): -455.213471
Heat capacity at 298.15 K (cal/mol K): 34.574
Atomization energy at 0 K (kcal/mol): -1659.136933545
Atomization energy at 298.15 K (kcal/mol): -1667.982927918
Atomization enthalpy at 298.15 K (kcal/mol): -1677.465843926
Atomization free energy at 298.15 K (kcal/mol): -1545.311193508