Molecule SMILES: [NH3+]CC1=N[N-]N=CC1=N
Rotational constants A, B, C (GHz): 2.58857, 1.55997, 0.98475
Dipole moment mu (Debye): 4.6498
Isotropic polarizability alpha (Bohr^3): 79.87
HOMO energy (Hartree): -0.1997
LUMO energy (Hartree): -0.0536
HOMO-LUMO gap (Hartree): 0.1461
Electronic spatial extent r2 (Bohr^2): 1143.9208
Zero-point vibrational energy (Hartree): 0.126948
Internal energy at 0 K (Hartree): -430.206684
Internal energy at 298.15 K (Hartree): -430.198727
Enthalpy at 298.15 K (Hartree): -430.197783
Free energy at 298.15 K (Hartree): -430.239643
Heat capacity at 298.15 K (cal/mol K): 29.512
Atomization energy at 0 K (kcal/mol): -1505.00503542
Atomization energy at 298.15 K (kcal/mol): -1514.2313002471
Atomization enthalpy at 298.15 K (kcal/mol): -1523.1212202501
Atomization free energy at 298.15 K (kcal/mol): -1395.2041381091