Molecule SMILES: C#CC#CC(F)(F)F
Rotational constants A, B, C (GHz): 5.68867, 0.89104, 0.89103
Dipole moment mu (Debye): 2.5912
Isotropic polarizability alpha (Bohr^3): 56.01
HOMO energy (Hartree): -0.2826
LUMO energy (Hartree): -0.0517
HOMO-LUMO gap (Hartree): 0.2309
Electronic spatial extent r2 (Bohr^2): 1199.3664
Zero-point vibrational energy (Hartree): 0.043048
Internal energy at 0 K (Hartree): -490.503111
Internal energy at 298.15 K (Hartree): -490.495639
Enthalpy at 298.15 K (Hartree): -490.494694
Free energy at 298.15 K (Hartree): -490.535664
Heat capacity at 298.15 K (cal/mol K): 25.863
Atomization energy at 0 K (kcal/mol): -1012.038985092
Atomization energy at 298.15 K (kcal/mol): -1015.350350085
Atomization enthalpy at 298.15 K (kcal/mol): -1020.089298053
Atomization free energy at 298.15 K (kcal/mol): -952.25745768