Molecule SMILES: O=C1N=CON=NC1=O
Rotational constants A, B, C (GHz): 1.44719, 1.02206, 0.93839
Dipole moment mu (Debye): 1.6593
Isotropic polarizability alpha (Bohr^3): 52.69
HOMO energy (Hartree): -0.2965
LUMO energy (Hartree): -0.0583
HOMO-LUMO gap (Hartree): 0.2382
Electronic spatial extent r2 (Bohr^2): 1357.2781
Zero-point vibrational energy (Hartree): 0.044392
Internal energy at 0 K (Hartree): -504.83462
Internal energy at 298.15 K (Hartree): -504.821685
Enthalpy at 298.15 K (Hartree): -504.820741
Free energy at 298.15 K (Hartree): -504.881517
Heat capacity at 298.15 K (cal/mol K): 33.254
Atomization energy at 0 K (kcal/mol): -1160.082790899
Atomization energy at 298.15 K (kcal/mol): -1160.853371951
Atomization enthalpy at 298.15 K (kcal/mol): -1166.185315924
Atomization free energy at 298.15 K (kcal/mol): -1098.989142168