Molecule SMILES: NC(C[NH3+])C1=N[N-]N=N1
Rotational constants A, B, C (GHz): 4.2029, 1.01834, 0.9023
Dipole moment mu (Debye): 12.4851
Isotropic polarizability alpha (Bohr^3): 70.55
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.239
Electronic spatial extent r2 (Bohr^2): 1275.6089
Zero-point vibrational energy (Hartree): 0.139022
Internal energy at 0 K (Hartree): -447.442444
Internal energy at 298.15 K (Hartree): -447.434329
Enthalpy at 298.15 K (Hartree): -447.433385
Free energy at 298.15 K (Hartree): -447.475684
Heat capacity at 298.15 K (cal/mol K): 29.706
Atomization energy at 0 K (kcal/mol): -1503.999766002
Atomization energy at 298.15 K (kcal/mol): -1514.014809642
Atomization enthalpy at 298.15 K (kcal/mol): -1523.49772565
Atomization free energy at 298.15 K (kcal/mol): -1387.3816109151