Molecule SMILES: c1ccc(c(c1)N)F
Rotational constants A, B, C (GHz): 3.32871, 2.21896, 1.33312
Dipole moment mu (Debye): 1.5553
Isotropic polarizability alpha (Bohr^3): 68.05
HOMO energy (Hartree): -0.204
LUMO energy (Hartree): 0.0048
HOMO-LUMO gap (Hartree): 0.2088
Electronic spatial extent r2 (Bohr^2): 850.8177
Zero-point vibrational energy (Hartree): 0.10894
Internal energy at 0 K (Hartree): -386.755728
Internal energy at 298.15 K (Hartree): -386.749183
Enthalpy at 298.15 K (Hartree): -386.748238
Free energy at 298.15 K (Hartree): -386.786086
Heat capacity at 298.15 K (cal/mol K): 26.018
Atomization energy at 0 K (kcal/mol): -1487.740380303
Atomization energy at 298.15 K (kcal/mol): -1496.0768373681
Atomization enthalpy at 298.15 K (kcal/mol): -1503.780765361
Atomization free energy at 298.15 K (kcal/mol): -1393.1835591291