Molecule SMILES: N=C1ON=NC=N1
Rotational constants A, B, C (GHz): 6.16459, 3.00543, 2.03465
Dipole moment mu (Debye): 1.5114
Isotropic polarizability alpha (Bohr^3): 48.87
HOMO energy (Hartree): -0.281
LUMO energy (Hartree): -0.1263
HOMO-LUMO gap (Hartree): 0.1547
Electronic spatial extent r2 (Bohr^2): 558.8121
Zero-point vibrational energy (Hartree): 0.054778
Internal energy at 0 K (Hartree): -371.491061
Internal energy at 298.15 K (Hartree): -371.485589
Enthalpy at 298.15 K (Hartree): -371.484645
Free energy at 298.15 K (Hartree): -371.520925
Heat capacity at 298.15 K (cal/mol K): 18.996
Atomization energy at 0 K (kcal/mol): -876.597442532
Atomization energy at 298.15 K (kcal/mol): -881.161942998
Atomization enthalpy at 298.15 K (kcal/mol): -885.902145984
Atomization free energy at 298.15 K (kcal/mol): -816.588129353