Molecule SMILES: FC(F)(F)C1(CO1)C#C
Rotational constants A, B, C (GHz): 2.25051, 1.63122, 1.22646
Dipole moment mu (Debye): 2.282
Isotropic polarizability alpha (Bohr^3): 53.58
HOMO energy (Hartree): -0.2836
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.2857
Electronic spatial extent r2 (Bohr^2): 981.0669
Zero-point vibrational energy (Hartree): 0.071388
Internal energy at 0 K (Hartree): -566.927362
Internal energy at 298.15 K (Hartree): -566.9192
Enthalpy at 298.15 K (Hartree): -566.918256
Free energy at 298.15 K (Hartree): -566.960722
Heat capacity at 298.15 K (cal/mol K): 29.444
Atomization energy at 0 K (kcal/mol): -1237.3937822261
Atomization energy at 298.15 K (kcal/mol): -1242.9378242411
Atomization enthalpy at 298.15 K (kcal/mol): -1249.4557602241
Atomization free energy at 298.15 K (kcal/mol): -1155.3645507281