Molecule SMILES: [NH3+]CC1=N[N-]N=NC1=N
Rotational constants A, B, C (GHz): 2.71164, 1.54427, 0.99519
Dipole moment mu (Debye): 7.0865
Isotropic polarizability alpha (Bohr^3): 75.01
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): -0.0773
HOMO-LUMO gap (Hartree): 0.1427
Electronic spatial extent r2 (Bohr^2): 1118.9831
Zero-point vibrational energy (Hartree): 0.114078
Internal energy at 0 K (Hartree): -446.23218
Internal energy at 298.15 K (Hartree): -446.224109
Enthalpy at 298.15 K (Hartree): -446.223165
Free energy at 298.15 K (Hartree): -446.266023
Heat capacity at 298.15 K (cal/mol K): 29.01
Atomization energy at 0 K (kcal/mol): -1372.39983354
Atomization energy at 298.15 K (kcal/mol): -1380.665382088
Atomization enthalpy at 298.15 K (kcal/mol): -1388.962306086
Atomization free energy at 298.15 K (kcal/mol): -1269.5310281521