Molecule SMILES: FC1=NC(=N)C(F)=CN1
Rotational constants A, B, C (GHz): 3.25102, 1.36462, 0.96117
Dipole moment mu (Debye): 5.5143
Isotropic polarizability alpha (Bohr^3): 61.87
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.1994
Electronic spatial extent r2 (Bohr^2): 1062.0442
Zero-point vibrational energy (Hartree): 0.07787
Internal energy at 0 K (Hartree): -518.084974
Internal energy at 298.15 K (Hartree): -518.0779
Enthalpy at 298.15 K (Hartree): -518.076956
Free energy at 298.15 K (Hartree): -518.116744
Heat capacity at 298.15 K (cal/mol K): 26.493
Atomization energy at 0 K (kcal/mol): -1260.053132216
Atomization energy at 298.15 K (kcal/mol): -1266.279276514
Atomization enthalpy at 298.15 K (kcal/mol): -1272.797212497
Atomization free energy at 298.15 K (kcal/mol): -1176.526664244