Molecule SMILES: FC(F)(F)C1CC=CC1
Rotational constants A, B, C (GHz): 3.15236, 1.20586, 1.05701
Dipole moment mu (Debye): 2.0562
Isotropic polarizability alpha (Bohr^3): 61.94
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2672
Electronic spatial extent r2 (Bohr^2): 1120.0731
Zero-point vibrational energy (Hartree): 0.122088
Internal energy at 0 K (Hartree): -532.279682
Internal energy at 298.15 K (Hartree): -532.271862
Enthalpy at 298.15 K (Hartree): -532.270918
Free energy at 298.15 K (Hartree): -532.312827
Heat capacity at 298.15 K (cal/mol K): 29.179
Atomization energy at 0 K (kcal/mol): -1594.468366041
Atomization energy at 298.15 K (kcal/mol): -1603.7818546191
Atomization enthalpy at 298.15 K (kcal/mol): -1612.6717746221
Atomization free energy at 298.15 K (kcal/mol): -1485.818320236