Molecule SMILES: CCC(C#C)C(F)(F)F
Rotational constants A, B, C (GHz): 2.078, 1.34325, 0.98106
Dipole moment mu (Debye): 1.9258
Isotropic polarizability alpha (Bohr^3): 63.07
HOMO energy (Hartree): -0.2783
LUMO energy (Hartree): 0.0368
HOMO-LUMO gap (Hartree): 0.3151
Electronic spatial extent r2 (Bohr^2): 1212.344
Zero-point vibrational energy (Hartree): 0.118328
Internal energy at 0 K (Hartree): -532.233807
Internal energy at 298.15 K (Hartree): -532.22432
Enthalpy at 298.15 K (Hartree): -532.223376
Free energy at 298.15 K (Hartree): -532.268641
Heat capacity at 298.15 K (cal/mol K): 33.975
Atomization energy at 0 K (kcal/mol): -1565.681390666
Atomization energy at 298.15 K (kcal/mol): -1573.9488217411
Atomization enthalpy at 298.15 K (kcal/mol): -1582.8387417441
Atomization free energy at 298.15 K (kcal/mol): -1458.0912075621