Molecule SMILES: [NH3+][C-]1C=CC2=C1N=NO2
Rotational constants A, B, C (GHz): 3.30944, 1.6288, 1.09819
Dipole moment mu (Debye): 10.7867
Isotropic polarizability alpha (Bohr^3): 74.48
HOMO energy (Hartree): -0.1734
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.154
Electronic spatial extent r2 (Bohr^2): 1010.6322
Zero-point vibrational energy (Hartree): 0.10295
Internal energy at 0 K (Hartree): -432.779522
Internal energy at 298.15 K (Hartree): -432.772089
Enthalpy at 298.15 K (Hartree): -432.771144
Free energy at 298.15 K (Hartree): -432.812288
Heat capacity at 298.15 K (cal/mol K): 27.194
Atomization energy at 0 K (kcal/mol): -1398.174765715
Atomization energy at 298.15 K (kcal/mol): -1405.9533672791
Atomization enthalpy at 298.15 K (kcal/mol): -1413.6566677631
Atomization free energy at 298.15 K (kcal/mol): -1301.9839111051