Molecule SMILES: C#CC#CCC(F)(F)F
Rotational constants A, B, C (GHz): 4.79169, 0.66826, 0.65653
Dipole moment mu (Debye): 1.6095
Isotropic polarizability alpha (Bohr^3): 68.07
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 1598.7236
Zero-point vibrational energy (Hartree): 0.072066
Internal energy at 0 K (Hartree): -529.806269
Internal energy at 298.15 K (Hartree): -529.797677
Enthalpy at 298.15 K (Hartree): -529.796733
Free energy at 298.15 K (Hartree): -529.840719
Heat capacity at 298.15 K (cal/mol K): 30.328
Atomization energy at 0 K (kcal/mol): -1298.0826876521
Atomization energy at 298.15 K (kcal/mol): -1303.3575283061
Atomization enthalpy at 298.15 K (kcal/mol): -1309.875464289
Atomization free energy at 298.15 K (kcal/mol): -1216.9934646361