Molecule SMILES: OC1CC1(O)C(F)(F)F
Rotational constants A, B, C (GHz): 2.73809, 1.24379, 1.17189
Dipole moment mu (Debye): 2.861
Isotropic polarizability alpha (Bohr^3): 50.71
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): 0.0411
HOMO-LUMO gap (Hartree): 0.3001
Electronic spatial extent r2 (Bohr^2): 1055.1089
Zero-point vibrational energy (Hartree): 0.095399
Internal energy at 0 K (Hartree): -605.303874
Internal energy at 298.15 K (Hartree): -605.295359
Enthalpy at 298.15 K (Hartree): -605.294415
Free energy at 298.15 K (Hartree): -605.3372
Heat capacity at 298.15 K (cal/mol K): 31.616
Atomization energy at 0 K (kcal/mol): -1336.639978157
Atomization energy at 298.15 K (kcal/mol): -1343.738987474
Atomization enthalpy at 298.15 K (kcal/mol): -1351.442915467
Atomization free energy at 298.15 K (kcal/mol): -1240.9624259091