Molecule SMILES: C#CCCC(F)(F)F
Rotational constants A, B, C (GHz): 4.87526, 0.96726, 0.95168
Dipole moment mu (Debye): 1.4388
Isotropic polarizability alpha (Bohr^3): 52.52
HOMO energy (Hartree): -0.2732
LUMO energy (Hartree): 0.0455
HOMO-LUMO gap (Hartree): 0.3188
Electronic spatial extent r2 (Bohr^2): 1170.0788
Zero-point vibrational energy (Hartree): 0.090254
Internal energy at 0 K (Hartree): -492.946832
Internal energy at 298.15 K (Hartree): -492.938726
Enthalpy at 298.15 K (Hartree): -492.937782
Free energy at 298.15 K (Hartree): -492.980379
Heat capacity at 298.15 K (cal/mol K): 28.463
Atomization energy at 0 K (kcal/mol): -1289.792666253
Atomization energy at 298.15 K (kcal/mol): -1296.260401516
Atomization enthalpy at 298.15 K (kcal/mol): -1303.3719610131
Atomization free energy at 298.15 K (kcal/mol): -1203.892959243