Molecule SMILES: c1c(cc(nc1F)F)N
Rotational constants A, B, C (GHz): 1.89779, 1.80133, 0.92461
Dipole moment mu (Debye): 5.3169
Isotropic polarizability alpha (Bohr^3): 64.34
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0065
HOMO-LUMO gap (Hartree): 0.2356
Electronic spatial extent r2 (Bohr^2): 1119.4802
Zero-point vibrational energy (Hartree): 0.089538
Internal energy at 0 K (Hartree): -502.070813
Internal energy at 298.15 K (Hartree): -502.063674
Enthalpy at 298.15 K (Hartree): -502.06273
Free energy at 298.15 K (Hartree): -502.102357
Heat capacity at 298.15 K (cal/mol K): 27.772
Atomization energy at 0 K (kcal/mol): -1399.771148611
Atomization energy at 298.15 K (kcal/mol): -1406.845685077
Atomization enthalpy at 298.15 K (kcal/mol): -1413.956617065
Atomization free energy at 298.15 K (kcal/mol): -1309.725489638