Molecule SMILES: NC=[NH+]C1=CN=N[N-]1
Rotational constants A, B, C (GHz): 8.47921, 1.12233, 0.99135
Dipole moment mu (Debye): 13.7391
Isotropic polarizability alpha (Bohr^3): 75.68
HOMO energy (Hartree): -0.2007
LUMO energy (Hartree): -0.0651
HOMO-LUMO gap (Hartree): 0.1356
Electronic spatial extent r2 (Bohr^2): 1087.7551
Zero-point vibrational energy (Hartree): 0.097134
Internal energy at 0 K (Hartree): -390.917001
Internal energy at 298.15 K (Hartree): -390.909674
Enthalpy at 298.15 K (Hartree): -390.908729
Free energy at 298.15 K (Hartree): -390.948937
Heat capacity at 298.15 K (cal/mol K): 25.85
Atomization energy at 0 K (kcal/mol): -1227.417016635
Atomization energy at 298.15 K (kcal/mol): -1234.372326391
Atomization enthalpy at 298.15 K (kcal/mol): -1241.483258379
Atomization free energy at 298.15 K (kcal/mol): -1139.472257794