Molecule SMILES: C#CC(C#C)C(F)(F)F
Rotational constants A, B, C (GHz): 1.90491, 1.68203, 1.07906
Dipole moment mu (Debye): 1.5928
Isotropic polarizability alpha (Bohr^3): 58.12
HOMO energy (Hartree): -0.2818
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.2958
Electronic spatial extent r2 (Bohr^2): 1065.1404
Zero-point vibrational energy (Hartree): 0.070739
Internal energy at 0 K (Hartree): -529.77959
Internal energy at 298.15 K (Hartree): -529.770838
Enthalpy at 298.15 K (Hartree): -529.769894
Free energy at 298.15 K (Hartree): -529.813546
Heat capacity at 298.15 K (cal/mol K): 31.298
Atomization energy at 0 K (kcal/mol): -1281.341375041
Atomization energy at 298.15 K (kcal/mol): -1286.5158142551
Atomization enthalpy at 298.15 K (kcal/mol): -1293.0337502381
Atomization free energy at 298.15 K (kcal/mol): -1199.942162579