Molecule SMILES: OC(C#C)C(F)(F)F
Rotational constants A, B, C (GHz): 3.04852, 1.74823, 1.41129
Dipole moment mu (Debye): 1.7209
Isotropic polarizability alpha (Bohr^3): 45.21
HOMO energy (Hartree): -0.2895
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.3025
Electronic spatial extent r2 (Bohr^2): 841.7778
Zero-point vibrational energy (Hartree): 0.066377
Internal energy at 0 K (Hartree): -528.863071
Internal energy at 298.15 K (Hartree): -528.85523
Enthalpy at 298.15 K (Hartree): -528.854286
Free energy at 298.15 K (Hartree): -528.89565
Heat capacity at 298.15 K (cal/mol K): 27.695
Atomization energy at 0 K (kcal/mol): -1100.8986520551
Atomization energy at 298.15 K (kcal/mol): -1105.754944206
Atomization enthalpy at 298.15 K (kcal/mol): -1111.6805116931
Atomization free energy at 298.15 K (kcal/mol): -1027.5064544331