Molecule SMILES: [O-]C1=CC=NC=CC1=[NH2+]
Rotational constants A, B, C (GHz): 2.826, 1.6486, 1.0412
Dipole moment mu (Debye): 3.4464
Isotropic polarizability alpha (Bohr^3): 83.95
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): -0.0649
HOMO-LUMO gap (Hartree): 0.1604
Electronic spatial extent r2 (Bohr^2): 1069.5693
Zero-point vibrational energy (Hartree): 0.1154
Internal energy at 0 K (Hartree): -416.861139
Internal energy at 298.15 K (Hartree): -416.853816
Enthalpy at 298.15 K (Hartree): -416.852872
Free energy at 298.15 K (Hartree): -416.892926
Heat capacity at 298.15 K (cal/mol K): 28.276
Atomization energy at 0 K (kcal/mol): -1597.994339112
Atomization energy at 298.15 K (kcal/mol): -1606.7311469191
Atomization enthalpy at 298.15 K (kcal/mol): -1615.028070917
Atomization free energy at 298.15 K (kcal/mol): -1494.811779224