Molecule SMILES: c1c(c(c(cn1)F)N)F
Rotational constants A, B, C (GHz): 2.35518, 1.78458, 1.016
Dipole moment mu (Debye): 2.8418
Isotropic polarizability alpha (Bohr^3): 64.6
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.0131
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1030.9515
Zero-point vibrational energy (Hartree): 0.089545
Internal energy at 0 K (Hartree): -502.04811
Internal energy at 298.15 K (Hartree): -502.040895
Enthalpy at 298.15 K (Hartree): -502.039951
Free energy at 298.15 K (Hartree): -502.079638
Heat capacity at 298.15 K (cal/mol K): 27.783
Atomization energy at 0 K (kcal/mol): -1385.524811784
Atomization energy at 298.15 K (kcal/mol): -1392.551657566
Atomization enthalpy at 298.15 K (kcal/mol): -1399.662589554
Atomization free energy at 298.15 K (kcal/mol): -1295.469112667