Molecule SMILES: C1CC1(C#N)C(F)(F)F
Rotational constants A, B, C (GHz): 2.22028, 1.61028, 1.22305
Dipole moment mu (Debye): 3.9496
Isotropic polarizability alpha (Bohr^3): 55.59
HOMO energy (Hartree): -0.3131
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.3239
Electronic spatial extent r2 (Bohr^2): 995.2938
Zero-point vibrational energy (Hartree): 0.085367
Internal energy at 0 K (Hartree): -547.118268
Internal energy at 298.15 K (Hartree): -547.110242
Enthalpy at 298.15 K (Hartree): -547.109298
Free energy at 298.15 K (Hartree): -547.151491
Heat capacity at 298.15 K (cal/mol K): 29.016
Atomization energy at 0 K (kcal/mol): -1344.918076885
Atomization energy at 298.15 K (kcal/mol): -1351.436012868
Atomization enthalpy at 298.15 K (kcal/mol): -1358.546944856
Atomization free energy at 298.15 K (kcal/mol): -1256.065312521