Molecule SMILES: c1c(c(c(cn1)F)F)F
Rotational constants A, B, C (GHz): 2.34731, 1.78316, 1.01335
Dipole moment mu (Debye): 0.1122
Isotropic polarizability alpha (Bohr^3): 56.43
HOMO energy (Hartree): -0.2709
LUMO energy (Hartree): -0.0383
HOMO-LUMO gap (Hartree): 0.2327
Electronic spatial extent r2 (Bohr^2): 999.1248
Zero-point vibrational energy (Hartree): 0.06462
Internal energy at 0 K (Hartree): -545.934864
Internal energy at 298.15 K (Hartree): -545.928207
Enthalpy at 298.15 K (Hartree): -545.927262
Free energy at 298.15 K (Hartree): -545.966195
Heat capacity at 298.15 K (cal/mol K): 24.747
Atomization energy at 0 K (kcal/mol): -1230.173036163
Atomization energy at 298.15 K (kcal/mol): -1235.7729264791
Atomization enthalpy at 298.15 K (kcal/mol): -1241.6972389481
Atomization free energy at 298.15 K (kcal/mol): -1153.503986543