Molecule SMILES: C1CC1(C=O)C(F)(F)F
Rotational constants A, B, C (GHz): 2.01035, 1.80802, 1.25509
Dipole moment mu (Debye): 3.9558
Isotropic polarizability alpha (Bohr^3): 55.57
HOMO energy (Hartree): -0.2679
LUMO energy (Hartree): -0.034
HOMO-LUMO gap (Hartree): 0.234
Electronic spatial extent r2 (Bohr^2): 989.3206
Zero-point vibrational energy (Hartree): 0.095813
Internal energy at 0 K (Hartree): -568.194009
Internal energy at 298.15 K (Hartree): -568.185752
Enthalpy at 298.15 K (Hartree): -568.184808
Free energy at 298.15 K (Hartree): -568.227324
Heat capacity at 298.15 K (cal/mol K): 29.849
Atomization energy at 0 K (kcal/mol): -1404.3745546351
Atomization energy at 298.15 K (kcal/mol): -1411.6360887831
Atomization enthalpy at 298.15 K (kcal/mol): -1419.340016776
Atomization free energy at 298.15 K (kcal/mol): -1308.94612346