Molecule SMILES: NC(CC(F)(F)F)C#N
Rotational constants A, B, C (GHz): 3.12855, 0.92725, 0.83554
Dipole moment mu (Debye): 2.744
Isotropic polarizability alpha (Bohr^3): 54.95
HOMO energy (Hartree): -0.275
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2888
Electronic spatial extent r2 (Bohr^2): 1302.9102
Zero-point vibrational energy (Hartree): 0.09725
Internal energy at 0 K (Hartree): -564.382331
Internal energy at 298.15 K (Hartree): -564.373418
Enthalpy at 298.15 K (Hartree): -564.372474
Free energy at 298.15 K (Hartree): -564.417058
Heat capacity at 298.15 K (cal/mol K): 31.403
Atomization energy at 0 K (kcal/mol): -1361.6731946941
Atomization energy at 298.15 K (kcal/mol): -1368.5224554291
Atomization enthalpy at 298.15 K (kcal/mol): -1376.2263834221
Atomization free energy at 298.15 K (kcal/mol): -1266.770616061