Molecule SMILES: CC#CCC(F)(F)F
Rotational constants A, B, C (GHz): 4.81088, 0.96924, 0.95102
Dipole moment mu (Debye): 2.1741
Isotropic polarizability alpha (Bohr^3): 55.07
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): 0.0428
HOMO-LUMO gap (Hartree): 0.3034
Electronic spatial extent r2 (Bohr^2): 1213.0478
Zero-point vibrational energy (Hartree): 0.090145
Internal energy at 0 K (Hartree): -492.955478
Internal energy at 298.15 K (Hartree): -492.946898
Enthalpy at 298.15 K (Hartree): -492.945954
Free energy at 298.15 K (Hartree): -492.991414
Heat capacity at 298.15 K (cal/mol K): 28.546
Atomization energy at 0 K (kcal/mol): -1295.2181090671
Atomization energy at 298.15 K (kcal/mol): -1301.3884050641
Atomization enthalpy at 298.15 K (kcal/mol): -1308.4999645611
Atomization free energy at 298.15 K (kcal/mol): -1210.8175210581