Molecule SMILES: N=C1N=NON=N1
Rotational constants A, B, C (GHz): 5.66168, 3.22484, 2.18042
Dipole moment mu (Debye): 1.3934
Isotropic polarizability alpha (Bohr^3): 46.12
HOMO energy (Hartree): -0.2842
LUMO energy (Hartree): -0.1201
HOMO-LUMO gap (Hartree): 0.1641
Electronic spatial extent r2 (Bohr^2): 528.0038
Zero-point vibrational energy (Hartree): 0.041434
Internal energy at 0 K (Hartree): -387.475673
Internal energy at 298.15 K (Hartree): -387.470305
Enthalpy at 298.15 K (Hartree): -387.469361
Free energy at 298.15 K (Hartree): -387.504808
Heat capacity at 298.15 K (cal/mol K): 18.939
Atomization energy at 0 K (kcal/mol): -718.337162696
Atomization energy at 298.15 K (kcal/mol): -722.077743845
Atomization enthalpy at 298.15 K (kcal/mol): -726.224950826
Atomization free energy at 298.15 K (kcal/mol): -664.247769423