Molecule SMILES: FC(F)(F)C1CCC1=O
Rotational constants A, B, C (GHz): 2.63512, 1.36802, 1.09816
Dipole moment mu (Debye): 3.4428
Isotropic polarizability alpha (Bohr^3): 54.91
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): -0.0394
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 1064.969
Zero-point vibrational energy (Hartree): 0.096257
Internal energy at 0 K (Hartree): -568.20462
Internal energy at 298.15 K (Hartree): -568.19647
Enthalpy at 298.15 K (Hartree): -568.195526
Free energy at 298.15 K (Hartree): -568.238687
Heat capacity at 298.15 K (cal/mol K): 29.023
Atomization energy at 0 K (kcal/mol): -1411.033052634
Atomization energy at 298.15 K (kcal/mol): -1418.361730245
Atomization enthalpy at 298.15 K (kcal/mol): -1426.065658238
Atomization free energy at 298.15 K (kcal/mol): -1316.0765082271