Molecule SMILES: C(C#CC#N)C(F)(F)F
Rotational constants A, B, C (GHz): 4.80597, 0.66627, 0.65489
Dipole moment mu (Debye): 4.0403
Isotropic polarizability alpha (Bohr^3): 61.12
HOMO energy (Hartree): -0.3026
LUMO energy (Hartree): -0.0569
HOMO-LUMO gap (Hartree): 0.2457
Electronic spatial extent r2 (Bohr^2): 1566.1488
Zero-point vibrational energy (Hartree): 0.061736
Internal energy at 0 K (Hartree): -545.904666
Internal energy at 298.15 K (Hartree): -545.896425
Enthalpy at 298.15 K (Hartree): -545.89548
Free energy at 298.15 K (Hartree): -545.939007
Heat capacity at 298.15 K (cal/mol K): 28.186
Atomization energy at 0 K (kcal/mol): -1211.2235193811
Atomization energy at 298.15 K (kcal/mol): -1215.8294354411
Atomization enthalpy at 298.15 K (kcal/mol): -1221.75374791
Atomization free energy at 298.15 K (kcal/mol): -1136.443271851