Molecule SMILES: N=C1ON=NOC1=N
Rotational constants A, B, C (GHz): 3.34335, 2.57156, 1.45355
Dipole moment mu (Debye): 0.5198
Isotropic polarizability alpha (Bohr^3): 55.15
HOMO energy (Hartree): -0.3006
LUMO energy (Hartree): -0.0777
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 750.1143
Zero-point vibrational energy (Hartree): 0.058452
Internal energy at 0 K (Hartree): -446.672749
Internal energy at 298.15 K (Hartree): -446.666195
Enthalpy at 298.15 K (Hartree): -446.665251
Free energy at 298.15 K (Hartree): -446.704661
Heat capacity at 298.15 K (cal/mol K): 22.92
Atomization energy at 0 K (kcal/mol): -950.084394013
Atomization energy at 298.15 K (kcal/mol): -954.858482485
Atomization enthalpy at 298.15 K (kcal/mol): -960.191053967
Atomization free energy at 298.15 K (kcal/mol): -881.977077189