Molecule SMILES: c1c(con1)C(F)(F)F
Rotational constants A, B, C (GHz): 3.57612, 1.16822, 1.0404
Dipole moment mu (Debye): 0.8759
Isotropic polarizability alpha (Bohr^3): 48.83
HOMO energy (Hartree): -0.2925
LUMO energy (Hartree): -0.0366
HOMO-LUMO gap (Hartree): 0.2559
Electronic spatial extent r2 (Bohr^2): 1052.6212
Zero-point vibrational energy (Hartree): 0.063012
Internal energy at 0 K (Hartree): -583.040832
Internal energy at 298.15 K (Hartree): -583.033812
Enthalpy at 298.15 K (Hartree): -583.032868
Free energy at 298.15 K (Hartree): -583.074046
Heat capacity at 298.15 K (cal/mol K): 24.773
Atomization energy at 0 K (kcal/mol): -1159.9930571121
Atomization energy at 298.15 K (kcal/mol): -1165.3645341521
Atomization enthalpy at 298.15 K (kcal/mol): -1171.28947413
Atomization free energy at 298.15 K (kcal/mol): -1084.249583267