Molecule SMILES: C#CCC#CC(F)(F)F
Rotational constants A, B, C (GHz): 3.88577, 0.65827, 0.62707
Dipole moment mu (Debye): 2.7844
Isotropic polarizability alpha (Bohr^3): 60.8
HOMO energy (Hartree): -0.2811
LUMO energy (Hartree): 0.0007
HOMO-LUMO gap (Hartree): 0.2818
Electronic spatial extent r2 (Bohr^2): 1671.0314
Zero-point vibrational energy (Hartree): 0.071325
Internal energy at 0 K (Hartree): -529.780879
Internal energy at 298.15 K (Hartree): -529.771918
Enthalpy at 298.15 K (Hartree): -529.770974
Free energy at 298.15 K (Hartree): -529.81719
Heat capacity at 298.15 K (cal/mol K): 30.659
Atomization energy at 0 K (kcal/mol): -1282.1502341421
Atomization energy at 298.15 K (kcal/mol): -1287.1935239751
Atomization enthalpy at 298.15 K (kcal/mol): -1293.7114599581
Atomization free energy at 298.15 K (kcal/mol): -1202.228805375