Molecule SMILES: FC(F)(F)C1C2CC1C2
Rotational constants A, B, C (GHz): 3.22136, 1.20975, 1.18581
Dipole moment mu (Debye): 2.2018
Isotropic polarizability alpha (Bohr^3): 61.71
HOMO energy (Hartree): -0.3172
LUMO energy (Hartree): 0.0977
HOMO-LUMO gap (Hartree): 0.415
Electronic spatial extent r2 (Bohr^2): 1073.1103
Zero-point vibrational energy (Hartree): 0.122316
Internal energy at 0 K (Hartree): -532.206334
Internal energy at 298.15 K (Hartree): -532.199033
Enthalpy at 298.15 K (Hartree): -532.198088
Free energy at 298.15 K (Hartree): -532.239891
Heat capacity at 298.15 K (cal/mol K): 27.941
Atomization energy at 0 K (kcal/mol): -1548.441835909
Atomization energy at 298.15 K (kcal/mol): -1558.081001658
Atomization enthalpy at 298.15 K (kcal/mol): -1566.970294152
Atomization free energy at 298.15 K (kcal/mol): -1440.050323812