Molecule SMILES: C(#CC(F)(F)F)C#N
Rotational constants A, B, C (GHz): 5.68654, 0.88882, 0.88881
Dipole moment mu (Debye): 1.7366
Isotropic polarizability alpha (Bohr^3): 49.25
HOMO energy (Hartree): -0.3307
LUMO energy (Hartree): -0.0819
HOMO-LUMO gap (Hartree): 0.2488
Electronic spatial extent r2 (Bohr^2): 1172.2076
Zero-point vibrational energy (Hartree): 0.033003
Internal energy at 0 K (Hartree): -506.597032
Internal energy at 298.15 K (Hartree): -506.590006
Enthalpy at 298.15 K (Hartree): -506.589062
Free energy at 298.15 K (Hartree): -506.629335
Heat capacity at 298.15 K (cal/mol K): 23.497
Atomization energy at 0 K (kcal/mol): -922.371086537
Atomization energy at 298.15 K (kcal/mol): -925.0731402911
Atomization enthalpy at 298.15 K (kcal/mol): -929.219719763
Atomization free energy at 298.15 K (kcal/mol): -868.810055842