Molecule SMILES: FC(F)(F)C12CC1CO2
Rotational constants A, B, C (GHz): 2.92438, 1.3961, 1.2621
Dipole moment mu (Debye): 2.8906
Isotropic polarizability alpha (Bohr^3): 54.18
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): 0.0538
HOMO-LUMO gap (Hartree): 0.3121
Electronic spatial extent r2 (Bohr^2): 990.2457
Zero-point vibrational energy (Hartree): 0.097108
Internal energy at 0 K (Hartree): -568.145386
Internal energy at 298.15 K (Hartree): -568.137864
Enthalpy at 298.15 K (Hartree): -568.13692
Free energy at 298.15 K (Hartree): -568.17805
Heat capacity at 298.15 K (cal/mol K): 27.925
Atomization energy at 0 K (kcal/mol): -1373.8631845281
Atomization energy at 298.15 K (kcal/mol): -1381.5859377911
Atomization enthalpy at 298.15 K (kcal/mol): -1389.2898657841
Atomization free energy at 298.15 K (kcal/mol): -1278.026244994