Molecule SMILES: C#CC(=O)C(F)(F)F
Rotational constants A, B, C (GHz): 3.21438, 1.75072, 1.41681
Dipole moment mu (Debye): 2.8436
Isotropic polarizability alpha (Bohr^3): 43.95
HOMO energy (Hartree): -0.2995
LUMO energy (Hartree): -0.095
HOMO-LUMO gap (Hartree): 0.2045
Electronic spatial extent r2 (Bohr^2): 816.1787
Zero-point vibrational energy (Hartree): 0.042811
Internal energy at 0 K (Hartree): -527.669235
Internal energy at 298.15 K (Hartree): -527.661803
Enthalpy at 298.15 K (Hartree): -527.660859
Free energy at 298.15 K (Hartree): -527.702214
Heat capacity at 298.15 K (cal/mol K): 25.11
Atomization energy at 0 K (kcal/mol): -979.607437445
Atomization energy at 298.15 K (kcal/mol): -982.943275289
Atomization enthalpy at 298.15 K (kcal/mol): -987.682850766
Atomization free energy at 298.15 K (kcal/mol): -919.837205195