Molecule SMILES: N=C1N=NON=C1C=O
Rotational constants A, B, C (GHz): 2.87307, 1.55695, 1.01584
Dipole moment mu (Debye): 3.0594
Isotropic polarizability alpha (Bohr^3): 64.97
HOMO energy (Hartree): -0.2734
LUMO energy (Hartree): -0.1176
HOMO-LUMO gap (Hartree): 0.1558
Electronic spatial extent r2 (Bohr^2): 1035.0133
Zero-point vibrational energy (Hartree): 0.062742
Internal energy at 0 K (Hartree): -484.759917
Internal energy at 298.15 K (Hartree): -484.752125
Enthalpy at 298.15 K (Hartree): -484.751181
Free energy at 298.15 K (Hartree): -484.793327
Heat capacity at 298.15 K (cal/mol K): 26.799
Atomization energy at 0 K (kcal/mol): -1100.935047577
Atomization energy at 298.15 K (kcal/mol): -1105.82146016
Atomization enthalpy at 298.15 K (kcal/mol): -1111.746400138
Atomization free energy at 298.15 K (kcal/mol): -1024.64062083