Molecule SMILES: C(CC#N)CC(F)(F)F
Rotational constants A, B, C (GHz): 4.34133, 0.62031, 0.60681
Dipole moment mu (Debye): 3.3305
Isotropic polarizability alpha (Bohr^3): 58.92
HOMO energy (Hartree): -0.3301
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.3544
Electronic spatial extent r2 (Bohr^2): 1714.9619
Zero-point vibrational energy (Hartree): 0.108582
Internal energy at 0 K (Hartree): -548.343218
Internal energy at 298.15 K (Hartree): -548.334174
Enthalpy at 298.15 K (Hartree): -548.33323
Free energy at 298.15 K (Hartree): -548.378625
Heat capacity at 298.15 K (cal/mol K): 31.19
Atomization energy at 0 K (kcal/mol): -1485.733606521
Atomization energy at 298.15 K (kcal/mol): -1493.38984383
Atomization enthalpy at 298.15 K (kcal/mol): -1501.686767828
Atomization free energy at 298.15 K (kcal/mol): -1384.8803600411