Molecule SMILES: CC(O)C(=O)NC(N)=N
Rotational constants A, B, C (GHz): 3.39434, 0.94882, 0.7847
Dipole moment mu (Debye): 1.7091
Isotropic polarizability alpha (Bohr^3): 72.62
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0146
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 1440.9813
Zero-point vibrational energy (Hartree): 0.147027
Internal energy at 0 K (Hartree): -472.45617
Internal energy at 298.15 K (Hartree): -472.446317
Enthalpy at 298.15 K (Hartree): -472.445373
Free energy at 298.15 K (Hartree): -472.491482
Heat capacity at 298.15 K (cal/mol K): 36.031
Atomization energy at 0 K (kcal/mol): -1685.416382956
Atomization energy at 298.15 K (kcal/mol): -1695.229996207
Atomization enthalpy at 298.15 K (kcal/mol): -1705.30590822
Atomization free energy at 298.15 K (kcal/mol): -1563.8252190441