Molecule SMILES: [NH3+][C-]1C=CC2=C1ON=N2
Rotational constants A, B, C (GHz): 3.31648, 1.33506, 0.95686
Dipole moment mu (Debye): 6.6187
Isotropic polarizability alpha (Bohr^3): 83.46
HOMO energy (Hartree): -0.1515
LUMO energy (Hartree): -0.0403
HOMO-LUMO gap (Hartree): 0.1112
Electronic spatial extent r2 (Bohr^2): 1130.4514
Zero-point vibrational energy (Hartree): 0.101004
Internal energy at 0 K (Hartree): -432.819105
Internal energy at 298.15 K (Hartree): -432.811101
Enthalpy at 298.15 K (Hartree): -432.810157
Free energy at 298.15 K (Hartree): -432.852141
Heat capacity at 298.15 K (cal/mol K): 28.951
Atomization energy at 0 K (kcal/mol): -1423.013454462
Atomization energy at 298.15 K (kcal/mol): -1430.4337483871
Atomization enthalpy at 298.15 K (kcal/mol): -1438.1376763801
Atomization free energy at 298.15 K (kcal/mol): -1326.9920272821