Molecule SMILES: CC(C)(C#N)C(F)(F)F
Rotational constants A, B, C (GHz): 2.12678, 1.48, 1.33064
Dipole moment mu (Debye): 3.6785
Isotropic polarizability alpha (Bohr^3): 58.05
HOMO energy (Hartree): -0.3354
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.3537
Electronic spatial extent r2 (Bohr^2): 1024.4086
Zero-point vibrational energy (Hartree): 0.107169
Internal energy at 0 K (Hartree): -548.34115
Internal energy at 298.15 K (Hartree): -548.331941
Enthalpy at 298.15 K (Hartree): -548.330997
Free energy at 298.15 K (Hartree): -548.375061
Heat capacity at 298.15 K (cal/mol K): 33.145
Atomization energy at 0 K (kcal/mol): -1484.435917909
Atomization energy at 298.15 K (kcal/mol): -1491.9886162331
Atomization enthalpy at 298.15 K (kcal/mol): -1500.2855402311
Atomization free energy at 298.15 K (kcal/mol): -1382.643917965