Molecule SMILES: FC(F)(F)C#CC1CN1
Rotational constants A, B, C (GHz): 4.16533, 0.66957, 0.66643
Dipole moment mu (Debye): 2.129
Isotropic polarizability alpha (Bohr^3): 61.43
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): -0.0066
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 1622.8578
Zero-point vibrational energy (Hartree): 0.085375
Internal energy at 0 K (Hartree): -547.046507
Internal energy at 298.15 K (Hartree): -547.038069
Enthalpy at 298.15 K (Hartree): -547.037125
Free energy at 298.15 K (Hartree): -547.082306
Heat capacity at 298.15 K (cal/mol K): 29.018
Atomization energy at 0 K (kcal/mol): -1299.8874035361
Atomization energy at 298.15 K (kcal/mol): -1306.146805811
Atomization enthalpy at 298.15 K (kcal/mol): -1313.257737799
Atomization free energy at 298.15 K (kcal/mol): -1212.6511023561