Molecule SMILES: C#CC(F)(F)F
Rotational constants A, B, C (GHz): 5.69142, 2.88373, 2.88354
Dipole moment mu (Debye): 2.0892
Isotropic polarizability alpha (Bohr^3): 30.55
HOMO energy (Hartree): -0.3166
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.3188
Electronic spatial extent r2 (Bohr^2): 466.6507
Zero-point vibrational energy (Hartree): 0.033373
Internal energy at 0 K (Hartree): -414.351653
Internal energy at 298.15 K (Hartree): -414.346269
Enthalpy at 298.15 K (Hartree): -414.345325
Free energy at 298.15 K (Hartree): -414.38067
Heat capacity at 298.15 K (cal/mol K): 18.453
Atomization energy at 0 K (kcal/mol): -724.693828866
Atomization energy at 298.15 K (kcal/mol): -727.537072145
Atomization enthalpy at 298.15 K (kcal/mol): -731.09191063
Atomization free energy at 298.15 K (kcal/mol): -680.94766644