Molecule SMILES: FC1=CC=C(F)C(=N)N1
Rotational constants A, B, C (GHz): 3.17472, 1.32888, 0.93677
Dipole moment mu (Debye): 3.5108
Isotropic polarizability alpha (Bohr^3): 67.25
HOMO energy (Hartree): -0.2024
LUMO energy (Hartree): -0.0304
HOMO-LUMO gap (Hartree): 0.1719
Electronic spatial extent r2 (Bohr^2): 1099.1302
Zero-point vibrational energy (Hartree): 0.089178
Internal energy at 0 K (Hartree): -502.027137
Internal energy at 298.15 K (Hartree): -502.020018
Enthalpy at 298.15 K (Hartree): -502.019074
Free energy at 298.15 K (Hartree): -502.058792
Heat capacity at 298.15 K (cal/mol K): 27.502
Atomization energy at 0 K (kcal/mol): -1372.364065527
Atomization energy at 298.15 K (kcal/mol): -1379.4511521731
Atomization enthalpy at 298.15 K (kcal/mol): -1386.562084161
Atomization free energy at 298.15 K (kcal/mol): -1282.388060053