Molecule SMILES: [O-]C1=C(F)C=CNC1=[NH2+]
Rotational constants A, B, C (GHz): 2.40827, 1.80953, 1.03425
Dipole moment mu (Debye): 7.1138
Isotropic polarizability alpha (Bohr^3): 73.9
HOMO energy (Hartree): -0.1748
LUMO energy (Hartree): -0.0275
HOMO-LUMO gap (Hartree): 0.1474
Electronic spatial extent r2 (Bohr^2): 1044.8575
Zero-point vibrational energy (Hartree): 0.101884
Internal energy at 0 K (Hartree): -478.012664
Internal energy at 298.15 K (Hartree): -478.005208
Enthalpy at 298.15 K (Hartree): -478.004264
Free energy at 298.15 K (Hartree): -478.044361
Heat capacity at 298.15 K (cal/mol K): 29.119
Atomization energy at 0 K (kcal/mol): -1459.841957672
Atomization energy at 298.15 K (kcal/mol): -1467.6061265291
Atomization enthalpy at 298.15 K (kcal/mol): -1475.310054522
Atomization free energy at 298.15 K (kcal/mol): -1363.1196029391