Molecule SMILES: c1conc1C(F)(F)F
Rotational constants A, B, C (GHz): 3.58357, 1.21012, 1.07484
Dipole moment mu (Debye): 3.4209
Isotropic polarizability alpha (Bohr^3): 49.06
HOMO energy (Hartree): -0.2892
LUMO energy (Hartree): -0.0381
HOMO-LUMO gap (Hartree): 0.2512
Electronic spatial extent r2 (Bohr^2): 1032.272
Zero-point vibrational energy (Hartree): 0.062884
Internal energy at 0 K (Hartree): -583.038516
Internal energy at 298.15 K (Hartree): -583.031511
Enthalpy at 298.15 K (Hartree): -583.030567
Free energy at 298.15 K (Hartree): -583.071791
Heat capacity at 298.15 K (cal/mol K): 24.839
Atomization energy at 0 K (kcal/mol): -1158.539746268
Atomization energy at 298.15 K (kcal/mol): -1163.9206359431
Atomization enthalpy at 298.15 K (kcal/mol): -1169.8455759211
Atomization free energy at 298.15 K (kcal/mol): -1082.834550472