Molecule SMILES: CC(CC(F)(F)F)C#N
Rotational constants A, B, C (GHz): 2.5261, 1.11544, 0.91845
Dipole moment mu (Debye): 4.3654
Isotropic polarizability alpha (Bohr^3): 58.33
HOMO energy (Hartree): -0.3272
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.3538
Electronic spatial extent r2 (Bohr^2): 1245.8088
Zero-point vibrational energy (Hartree): 0.10809
Internal energy at 0 K (Hartree): -548.341914
Internal energy at 298.15 K (Hartree): -548.332832
Enthalpy at 298.15 K (Hartree): -548.331888
Free energy at 298.15 K (Hartree): -548.376856
Heat capacity at 298.15 K (cal/mol K): 31.855
Atomization energy at 0 K (kcal/mol): -1484.915334785
Atomization energy at 298.15 K (kcal/mol): -1492.5477267521
Atomization enthalpy at 298.15 K (kcal/mol): -1500.8446507501
Atomization free energy at 298.15 K (kcal/mol): -1383.77029662