Molecule SMILES: CNC(=O)NC(=N)C=O
Rotational constants A, B, C (GHz): 4.14038, 0.853, 0.71045
Dipole moment mu (Debye): 0.8051
Isotropic polarizability alpha (Bohr^3): 71.3
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.092
HOMO-LUMO gap (Hartree): 0.1613
Electronic spatial extent r2 (Bohr^2): 1507.5429
Zero-point vibrational energy (Hartree): 0.123646
Internal energy at 0 K (Hartree): -471.259914
Internal energy at 298.15 K (Hartree): -471.25037
Enthalpy at 298.15 K (Hartree): -471.249426
Free energy at 298.15 K (Hartree): -471.295478
Heat capacity at 298.15 K (cal/mol K): 32.628
Atomization energy at 0 K (kcal/mol): -1562.606596566
Atomization energy at 298.15 K (kcal/mol): -1570.83700461
Atomization enthalpy at 298.15 K (kcal/mol): -1579.7269246131
Atomization free energy at 298.15 K (kcal/mol): -1454.544526694