Molecule SMILES: c1c(c(ncn1)F)F
Rotational constants A, B, C (GHz): 3.38172, 2.36569, 1.39195
Dipole moment mu (Debye): 1.0658
Isotropic polarizability alpha (Bohr^3): 50.79
HOMO energy (Hartree): -0.278
LUMO energy (Hartree): -0.0527
HOMO-LUMO gap (Hartree): 0.2252
Electronic spatial extent r2 (Bohr^2): 756.6392
Zero-point vibrational energy (Hartree): 0.061156
Internal energy at 0 K (Hartree): -462.754284
Internal energy at 298.15 K (Hartree): -462.748643
Enthalpy at 298.15 K (Hartree): -462.747699
Free energy at 298.15 K (Hartree): -462.784286
Heat capacity at 298.15 K (cal/mol K): 20.676
Atomization energy at 0 K (kcal/mol): -1105.337023212
Atomization energy at 298.15 K (kcal/mol): -1110.685282419
Atomization enthalpy at 298.15 K (kcal/mol): -1116.017853901
Atomization free energy at 298.15 K (kcal/mol): -1036.821825538