Molecule SMILES: c1c(c(cnc1N)F)F
Rotational constants A, B, C (GHz): 3.13842, 1.33868, 0.93908
Dipole moment mu (Debye): 2.6657
Isotropic polarizability alpha (Bohr^3): 65.26
HOMO energy (Hartree): -0.2194
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.1974
Electronic spatial extent r2 (Bohr^2): 1111.2876
Zero-point vibrational energy (Hartree): 0.089391
Internal energy at 0 K (Hartree): -502.050954
Internal energy at 298.15 K (Hartree): -502.043745
Enthalpy at 298.15 K (Hartree): -502.0428
Free energy at 298.15 K (Hartree): -502.082549
Heat capacity at 298.15 K (cal/mol K): 27.798
Atomization energy at 0 K (kcal/mol): -1387.30944738
Atomization energy at 298.15 K (kcal/mol): -1394.340058216
Atomization enthalpy at 298.15 K (kcal/mol): -1401.450362695
Atomization free energy at 298.15 K (kcal/mol): -1297.295791366