Molecule SMILES: FC(F)(F)C(C=O)C#C
Rotational constants A, B, C (GHz): 1.8746, 1.60222, 1.04685
Dipole moment mu (Debye): 1.9175
Isotropic polarizability alpha (Bohr^3): 54.16
HOMO energy (Hartree): -0.2724
LUMO energy (Hartree): -0.0537
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1082.4517
Zero-point vibrational energy (Hartree): 0.070584
Internal energy at 0 K (Hartree): -566.960683
Internal energy at 298.15 K (Hartree): -566.951857
Enthalpy at 298.15 K (Hartree): -566.950913
Free energy at 298.15 K (Hartree): -566.995406
Heat capacity at 298.15 K (cal/mol K): 30.315
Atomization energy at 0 K (kcal/mol): -1258.3030096151
Atomization energy at 298.15 K (kcal/mol): -1263.4303856541
Atomization enthalpy at 298.15 K (kcal/mol): -1269.9483216371
Atomization free energy at 298.15 K (kcal/mol): -1177.129072884