Molecule SMILES: CN(C=O)C(=N)CC=O
Rotational constants A, B, C (GHz): 2.59357, 1.10805, 0.88058
Dipole moment mu (Debye): 4.0268
Isotropic polarizability alpha (Bohr^3): 72.96
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): -0.0585
HOMO-LUMO gap (Hartree): 0.1972
Electronic spatial extent r2 (Bohr^2): 1307.9832
Zero-point vibrational energy (Hartree): 0.134319
Internal energy at 0 K (Hartree): -455.175698
Internal energy at 298.15 K (Hartree): -455.16611
Enthalpy at 298.15 K (Hartree): -455.165166
Free energy at 298.15 K (Hartree): -455.211493
Heat capacity at 298.15 K (cal/mol K): 33.071
Atomization energy at 0 K (kcal/mol): -1658.364469966
Atomization energy at 298.15 K (kcal/mol): -1667.456447867
Atomization enthalpy at 298.15 K (kcal/mol): -1676.939363875
Atomization free energy at 298.15 K (kcal/mol): -1544.069980706