Molecule SMILES: c1c(c(cnc1F)F)F
Rotational constants A, B, C (GHz): 3.16368, 1.31216, 0.92748
Dipole moment mu (Debye): 1.0718
Isotropic polarizability alpha (Bohr^3): 56.1
HOMO energy (Hartree): -0.2655
LUMO energy (Hartree): -0.043
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1067.5189
Zero-point vibrational energy (Hartree): 0.06465
Internal energy at 0 K (Hartree): -545.949681
Internal energy at 298.15 K (Hartree): -545.943112
Enthalpy at 298.15 K (Hartree): -545.942167
Free energy at 298.15 K (Hartree): -545.980975
Heat capacity at 298.15 K (cal/mol K): 24.661
Atomization energy at 0 K (kcal/mol): -1239.4708370161
Atomization energy at 298.15 K (kcal/mol): -1245.1259481241
Atomization enthalpy at 298.15 K (kcal/mol): -1251.0502605931
Atomization free energy at 298.15 K (kcal/mol): -1162.778569563