Molecule SMILES: CCC1CC1C(F)(F)F
Rotational constants A, B, C (GHz): 3.00632, 1.00857, 0.92024
Dipole moment mu (Debye): 2.1856
Isotropic polarizability alpha (Bohr^3): 65.09
HOMO energy (Hartree): -0.2949
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.3728
Electronic spatial extent r2 (Bohr^2): 1317.4022
Zero-point vibrational energy (Hartree): 0.143357
Internal energy at 0 K (Hartree): -533.457221
Internal energy at 298.15 K (Hartree): -533.448051
Enthalpy at 298.15 K (Hartree): -533.447107
Free energy at 298.15 K (Hartree): -533.492214
Heat capacity at 298.15 K (cal/mol K): 33.33
Atomization energy at 0 K (kcal/mol): -1705.5330664781
Atomization energy at 298.15 K (kcal/mol): -1715.7765233941
Atomization enthalpy at 298.15 K (kcal/mol): -1725.8524354071
Atomization free energy at 298.15 K (kcal/mol): -1584.6716955331