Molecule SMILES: C#CC(=O)CC(F)(F)F
Rotational constants A, B, C (GHz): 3.57952, 0.93266, 0.85531
Dipole moment mu (Debye): 4.1204
Isotropic polarizability alpha (Bohr^3): 54.69
HOMO energy (Hartree): -0.2838
LUMO energy (Hartree): -0.0746
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 1265.6849
Zero-point vibrational energy (Hartree): 0.070942
Internal energy at 0 K (Hartree): -566.970591
Internal energy at 298.15 K (Hartree): -566.961886
Enthalpy at 298.15 K (Hartree): -566.960942
Free energy at 298.15 K (Hartree): -567.005415
Heat capacity at 298.15 K (cal/mol K): 30.106
Atomization energy at 0 K (kcal/mol): -1264.5203687871
Atomization energy at 298.15 K (kcal/mol): -1269.7236734151
Atomization enthalpy at 298.15 K (kcal/mol): -1276.2416093981
Atomization free energy at 298.15 K (kcal/mol): -1183.409810465