Molecule SMILES: FC1=CON=C(F)C1=N
Rotational constants A, B, C (GHz): 2.47783, 1.75416, 1.02706
Dipole moment mu (Debye): 1.2868
Isotropic polarizability alpha (Bohr^3): 59.27
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): -0.0722
HOMO-LUMO gap (Hartree): 0.1807
Electronic spatial extent r2 (Bohr^2): 993.8579
Zero-point vibrational energy (Hartree): 0.06458
Internal energy at 0 K (Hartree): -537.889099
Internal energy at 298.15 K (Hartree): -537.8823
Enthalpy at 298.15 K (Hartree): -537.881356
Free energy at 298.15 K (Hartree): -537.92065
Heat capacity at 298.15 K (cal/mol K): 25.345
Atomization energy at 0 K (kcal/mol): -1149.410745336
Atomization energy at 298.15 K (kcal/mol): -1154.920901865
Atomization enthalpy at 298.15 K (kcal/mol): -1160.845841843
Atomization free energy at 298.15 K (kcal/mol): -1072.484417026