Molecule SMILES: FC(F)(F)C12CCC1O2
Rotational constants A, B, C (GHz): 3.02883, 1.3298, 1.21741
Dipole moment mu (Debye): 2.6815
Isotropic polarizability alpha (Bohr^3): 54.18
HOMO energy (Hartree): -0.2771
LUMO energy (Hartree): 0.0605
HOMO-LUMO gap (Hartree): 0.3377
Electronic spatial extent r2 (Bohr^2): 1016.494
Zero-point vibrational energy (Hartree): 0.096876
Internal energy at 0 K (Hartree): -568.153827
Internal energy at 298.15 K (Hartree): -568.146243
Enthalpy at 298.15 K (Hartree): -568.145299
Free energy at 298.15 K (Hartree): -568.18659
Heat capacity at 298.15 K (cal/mol K): 28.069
Atomization energy at 0 K (kcal/mol): -1379.159987997
Atomization energy at 298.15 K (kcal/mol): -1386.8438357021
Atomization enthalpy at 298.15 K (kcal/mol): -1394.547763695
Atomization free energy at 298.15 K (kcal/mol): -1283.3851718541