Molecule SMILES: FC(F)(F)C1OC1C#C
Rotational constants A, B, C (GHz): 2.78702, 1.31104, 1.10859
Dipole moment mu (Debye): 2.1137
Isotropic polarizability alpha (Bohr^3): 53.77
HOMO energy (Hartree): -0.2799
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.2812
Electronic spatial extent r2 (Bohr^2): 1045.1736
Zero-point vibrational energy (Hartree): 0.071659
Internal energy at 0 K (Hartree): -566.926327
Internal energy at 298.15 K (Hartree): -566.918191
Enthalpy at 298.15 K (Hartree): -566.917247
Free energy at 298.15 K (Hartree): -566.96002
Heat capacity at 298.15 K (cal/mol K): 29.014
Atomization energy at 0 K (kcal/mol): -1236.744310411
Atomization energy at 298.15 K (kcal/mol): -1242.30466766
Atomization enthalpy at 298.15 K (kcal/mol): -1248.822603643
Atomization free energy at 298.15 K (kcal/mol): -1154.92403941