Molecule SMILES: C(C#CC(F)(F)F)C#N
Rotational constants A, B, C (GHz): 3.95553, 0.65286, 0.62394
Dipole moment mu (Debye): 3.3367
Isotropic polarizability alpha (Bohr^3): 55.98
HOMO energy (Hartree): -0.3169
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.2972
Electronic spatial extent r2 (Bohr^2): 1644.3325
Zero-point vibrational energy (Hartree): 0.060998
Internal energy at 0 K (Hartree): -545.884994
Internal energy at 298.15 K (Hartree): -545.876386
Enthalpy at 298.15 K (Hartree): -545.875442
Free energy at 298.15 K (Hartree): -545.92205
Heat capacity at 298.15 K (cal/mol K): 28.61
Atomization energy at 0 K (kcal/mol): -1198.879162333
Atomization energy at 298.15 K (kcal/mol): -1203.2547825901
Atomization enthalpy at 298.15 K (kcal/mol): -1209.179722568
Atomization free energy at 298.15 K (kcal/mol): -1125.8026017381