Molecule SMILES: FC1=CC(=N)N=C(F)N1
Rotational constants A, B, C (GHz): 1.96982, 1.83578, 0.95022
Dipole moment mu (Debye): 4.4952
Isotropic polarizability alpha (Bohr^3): 61.37
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 1076.6619
Zero-point vibrational energy (Hartree): 0.077536
Internal energy at 0 K (Hartree): -518.091809
Internal energy at 298.15 K (Hartree): -518.084638
Enthalpy at 298.15 K (Hartree): -518.083694
Free energy at 298.15 K (Hartree): -518.123791
Heat capacity at 298.15 K (cal/mol K): 26.595
Atomization energy at 0 K (kcal/mol): -1264.342156231
Atomization energy at 298.15 K (kcal/mol): -1270.5074321561
Atomization enthalpy at 298.15 K (kcal/mol): -1277.0253681391
Atomization free energy at 298.15 K (kcal/mol): -1180.948720167