Molecule SMILES: FC1=CN=C(F)C(=N)N1
Rotational constants A, B, C (GHz): 3.23574, 1.37227, 0.9636
Dipole moment mu (Debye): 2.0209
Isotropic polarizability alpha (Bohr^3): 62.93
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): -0.0538
HOMO-LUMO gap (Hartree): 0.166
Electronic spatial extent r2 (Bohr^2): 1059.755
Zero-point vibrational energy (Hartree): 0.077839
Internal energy at 0 K (Hartree): -518.085222
Internal energy at 298.15 K (Hartree): -518.078325
Enthalpy at 298.15 K (Hartree): -518.077381
Free energy at 298.15 K (Hartree): -518.116762
Heat capacity at 298.15 K (cal/mol K): 26.253
Atomization energy at 0 K (kcal/mol): -1260.2087544481
Atomization energy at 298.15 K (kcal/mol): -1266.545967839
Atomization enthalpy at 298.15 K (kcal/mol): -1273.063903822
Atomization free energy at 298.15 K (kcal/mol): -1176.537959406