Molecule SMILES: [NH3+][C-]1C=CC2=NON=C12
Rotational constants A, B, C (GHz): 3.26908, 1.64877, 1.10606
Dipole moment mu (Debye): 10.68
Isotropic polarizability alpha (Bohr^3): 75.34
HOMO energy (Hartree): -0.1651
LUMO energy (Hartree): -0.0189
HOMO-LUMO gap (Hartree): 0.1463
Electronic spatial extent r2 (Bohr^2): 1006.2167
Zero-point vibrational energy (Hartree): 0.103291
Internal energy at 0 K (Hartree): -432.757427
Internal energy at 298.15 K (Hartree): -432.750275
Enthalpy at 298.15 K (Hartree): -432.749331
Free energy at 298.15 K (Hartree): -432.789368
Heat capacity at 298.15 K (cal/mol K): 26.682
Atomization energy at 0 K (kcal/mol): -1384.30995436
Atomization energy at 298.15 K (kcal/mol): -1392.2648859531
Atomization enthalpy at 298.15 K (kcal/mol): -1399.9688139461
Atomization free energy at 298.15 K (kcal/mol): -1287.6014048251