Molecule SMILES: [O-]C1=CC(F)=CNC1=[NH2+]
Rotational constants A, B, C (GHz): 3.27218, 1.33269, 0.94755
Dipole moment mu (Debye): 6.2923
Isotropic polarizability alpha (Bohr^3): 73.22
HOMO energy (Hartree): -0.1803
LUMO energy (Hartree): -0.0319
HOMO-LUMO gap (Hartree): 0.1484
Electronic spatial extent r2 (Bohr^2): 1116.6862
Zero-point vibrational energy (Hartree): 0.10167
Internal energy at 0 K (Hartree): -478.013914
Internal energy at 298.15 K (Hartree): -478.006452
Enthalpy at 298.15 K (Hartree): -478.005508
Free energy at 298.15 K (Hartree): -478.045582
Heat capacity at 298.15 K (cal/mol K): 29.327
Atomization energy at 0 K (kcal/mol): -1460.6263439221
Atomization energy at 298.15 K (kcal/mol): -1468.3867477251
Atomization enthalpy at 298.15 K (kcal/mol): -1476.0906757181
Atomization free energy at 298.15 K (kcal/mol): -1363.885791428