Molecule SMILES: CC(C)C#CC(F)(F)F
Rotational constants A, B, C (GHz): 3.28723, 0.69326, 0.65217
Dipole moment mu (Debye): 3.3409
Isotropic polarizability alpha (Bohr^3): 66.79
HOMO energy (Hartree): -0.2875
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.3023
Electronic spatial extent r2 (Bohr^2): 1719.3194
Zero-point vibrational energy (Hartree): 0.118492
Internal energy at 0 K (Hartree): -532.233086
Internal energy at 298.15 K (Hartree): -532.223302
Enthalpy at 298.15 K (Hartree): -532.222358
Free energy at 298.15 K (Hartree): -532.270551
Heat capacity at 298.15 K (cal/mol K): 33.864
Atomization energy at 0 K (kcal/mol): -1565.228956677
Atomization energy at 298.15 K (kcal/mol): -1573.3100175791
Atomization enthalpy at 298.15 K (kcal/mol): -1582.1999375821
Atomization free energy at 298.15 K (kcal/mol): -1459.289749752