Molecule SMILES: FC1=CC(=N)C(F)=CN1
Rotational constants A, B, C (GHz): 3.2196, 1.30401, 0.9281
Dipole moment mu (Debye): 5.1628
Isotropic polarizability alpha (Bohr^3): 66.49
HOMO energy (Hartree): -0.2055
LUMO energy (Hartree): -0.0162
HOMO-LUMO gap (Hartree): 0.1893
Electronic spatial extent r2 (Bohr^2): 1106.7651
Zero-point vibrational energy (Hartree): 0.089206
Internal energy at 0 K (Hartree): -502.022276
Internal energy at 298.15 K (Hartree): -502.014917
Enthalpy at 298.15 K (Hartree): -502.013972
Free energy at 298.15 K (Hartree): -502.054174
Heat capacity at 298.15 K (cal/mol K): 27.874
Atomization energy at 0 K (kcal/mol): -1369.313744278
Atomization energy at 298.15 K (kcal/mol): -1376.2502287641
Atomization enthalpy at 298.15 K (kcal/mol): -1383.3605332431
Atomization free energy at 298.15 K (kcal/mol): -1279.490223491