Molecule SMILES: [NH3+]CC1=N[N-]N=N1
Rotational constants A, B, C (GHz): 7.75156, 2.04251, 1.66914
Dipole moment mu (Debye): 6.2445
Isotropic polarizability alpha (Bohr^3): 50.78
HOMO energy (Hartree): -0.2734
LUMO energy (Hartree): -0.0076
HOMO-LUMO gap (Hartree): 0.2658
Electronic spatial extent r2 (Bohr^2): 699.6296
Zero-point vibrational energy (Hartree): 0.093034
Internal energy at 0 K (Hartree): -352.852117
Internal energy at 298.15 K (Hartree): -352.846051
Enthalpy at 298.15 K (Hartree): -352.845107
Free energy at 298.15 K (Hartree): -352.882318
Heat capacity at 298.15 K (cal/mol K): 21.317
Atomization energy at 0 K (kcal/mol): -1090.549773627
Atomization energy at 298.15 K (kcal/mol): -1097.407191979
Atomization enthalpy at 298.15 K (kcal/mol): -1103.92638298
Atomization free energy at 298.15 K (kcal/mol): -1010.6434050761