Molecule SMILES: FC(F)(F)C#CC1CO1
Rotational constants A, B, C (GHz): 4.26182, 0.66111, 0.65784
Dipole moment mu (Debye): 2.8353
Isotropic polarizability alpha (Bohr^3): 57.25
HOMO energy (Hartree): -0.2881
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.2711
Electronic spatial extent r2 (Bohr^2): 1616.7745
Zero-point vibrational energy (Hartree): 0.072394
Internal energy at 0 K (Hartree): -566.923632
Internal energy at 298.15 K (Hartree): -566.915271
Enthalpy at 298.15 K (Hartree): -566.914327
Free energy at 298.15 K (Hartree): -566.959878
Heat capacity at 298.15 K (cal/mol K): 28.286
Atomization energy at 0 K (kcal/mol): -1235.053173656
Atomization energy at 298.15 K (kcal/mol): -1240.47234138
Atomization enthalpy at 298.15 K (kcal/mol): -1246.990277363
Atomization free energy at 298.15 K (kcal/mol): -1154.834933132