Molecule SMILES: C(CC(F)(F)F)C#N
Rotational constants A, B, C (GHz): 4.90238, 0.96808, 0.95356
Dipole moment mu (Debye): 1.953
Isotropic polarizability alpha (Bohr^3): 47.82
HOMO energy (Hartree): -0.3356
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.3585
Electronic spatial extent r2 (Bohr^2): 1139.3886
Zero-point vibrational energy (Hartree): 0.079986
Internal energy at 0 K (Hartree): -509.053422
Internal energy at 298.15 K (Hartree): -509.045691
Enthalpy at 298.15 K (Hartree): -509.044747
Free energy at 298.15 K (Hartree): -509.086772
Heat capacity at 298.15 K (cal/mol K): 26.364
Atomization energy at 0 K (kcal/mol): -1208.074679219
Atomization energy at 298.15 K (kcal/mol): -1213.888550104
Atomization enthalpy at 298.15 K (kcal/mol): -1220.407113596
Atomization free energy at 298.15 K (kcal/mol): -1128.428726903