Molecule SMILES: FC1=NC(F)=NC(=N)N1
Rotational constants A, B, C (GHz): 2.03115, 1.92208, 0.98756
Dipole moment mu (Debye): 2.2302
Isotropic polarizability alpha (Bohr^3): 56.49
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): -0.0558
HOMO-LUMO gap (Hartree): 0.2008
Electronic spatial extent r2 (Bohr^2): 1029.3385
Zero-point vibrational energy (Hartree): 0.066975
Internal energy at 0 K (Hartree): -534.17
Internal energy at 298.15 K (Hartree): -534.163407
Enthalpy at 298.15 K (Hartree): -534.162463
Free energy at 298.15 K (Hartree): -534.20149
Heat capacity at 298.15 K (cal/mol K): 24.402
Atomization energy at 0 K (kcal/mol): -1164.803541106
Atomization energy at 298.15 K (kcal/mol): -1170.44233698
Atomization enthalpy at 298.15 K (kcal/mol): -1176.367276958
Atomization free energy at 298.15 K (kcal/mol): -1087.478744581