Molecule SMILES: OC(CC(F)(F)F)C#N
Rotational constants A, B, C (GHz): 3.27506, 0.92285, 0.84329
Dipole moment mu (Debye): 1.6115
Isotropic polarizability alpha (Bohr^3): 51.66
HOMO energy (Hartree): -0.3196
LUMO energy (Hartree): -0.002
HOMO-LUMO gap (Hartree): 0.3176
Electronic spatial extent r2 (Bohr^2): 1280.5331
Zero-point vibrational energy (Hartree): 0.084313
Internal energy at 0 K (Hartree): -584.259993
Internal energy at 298.15 K (Hartree): -584.251158
Enthalpy at 298.15 K (Hartree): -584.250214
Free energy at 298.15 K (Hartree): -584.294673
Heat capacity at 298.15 K (cal/mol K): 30.67
Atomization energy at 0 K (kcal/mol): -1297.1759371471
Atomization energy at 298.15 K (kcal/mol): -1303.1855908401
Atomization enthalpy at 298.15 K (kcal/mol): -1310.2965228281
Atomization free energy at 298.15 K (kcal/mol): -1208.9814297241