Molecule SMILES: FC(F)(F)C1C2CC1O2
Rotational constants A, B, C (GHz): 3.30226, 1.19502, 1.16855
Dipole moment mu (Debye): 0.8922
Isotropic polarizability alpha (Bohr^3): 54.32
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.3338
Electronic spatial extent r2 (Bohr^2): 1042.6401
Zero-point vibrational energy (Hartree): 0.097494
Internal energy at 0 K (Hartree): -568.11558
Internal energy at 298.15 K (Hartree): -568.108384
Enthalpy at 298.15 K (Hartree): -568.10744
Free energy at 298.15 K (Hartree): -568.148627
Heat capacity at 298.15 K (cal/mol K): 26.989
Atomization energy at 0 K (kcal/mol): -1355.1596512741
Atomization energy at 298.15 K (kcal/mol): -1363.0869724711
Atomization enthalpy at 298.15 K (kcal/mol): -1370.790900464
Atomization free energy at 298.15 K (kcal/mol): -1259.5630476871