Molecule SMILES: CCCC#CC(F)(F)F
Rotational constants A, B, C (GHz): 4.38421, 0.54547, 0.53555
Dipole moment mu (Debye): 3.4458
Isotropic polarizability alpha (Bohr^3): 67.25
HOMO energy (Hartree): -0.2876
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.3023
Electronic spatial extent r2 (Bohr^2): 2040.4332
Zero-point vibrational energy (Hartree): 0.118828
Internal energy at 0 K (Hartree): -532.232534
Internal energy at 298.15 K (Hartree): -532.222773
Enthalpy at 298.15 K (Hartree): -532.221829
Free energy at 298.15 K (Hartree): -532.269551
Heat capacity at 298.15 K (cal/mol K): 33.291
Atomization energy at 0 K (kcal/mol): -1564.8825717091
Atomization energy at 298.15 K (kcal/mol): -1572.9780653181
Atomization enthalpy at 298.15 K (kcal/mol): -1581.8679853211
Atomization free energy at 298.15 K (kcal/mol): -1458.6622407521