Molecule SMILES: FC1=CNC(=N)C(F)=N1
Rotational constants A, B, C (GHz): 3.10643, 1.40727, 0.96851
Dipole moment mu (Debye): 2.5858
Isotropic polarizability alpha (Bohr^3): 63.28
HOMO energy (Hartree): -0.2125
LUMO energy (Hartree): -0.0635
HOMO-LUMO gap (Hartree): 0.149
Electronic spatial extent r2 (Bohr^2): 1060.6408
Zero-point vibrational energy (Hartree): 0.077885
Internal energy at 0 K (Hartree): -518.084951
Internal energy at 298.15 K (Hartree): -518.07806
Enthalpy at 298.15 K (Hartree): -518.077116
Free energy at 298.15 K (Hartree): -518.116497
Heat capacity at 298.15 K (cal/mol K): 26.274
Atomization energy at 0 K (kcal/mol): -1260.0386995091
Atomization energy at 298.15 K (kcal/mol): -1266.3796779541
Atomization enthalpy at 298.15 K (kcal/mol): -1272.8976139371
Atomization free energy at 298.15 K (kcal/mol): -1176.371669521