Molecule SMILES: CC1(CC(F)(F)F)CN1
Rotational constants A, B, C (GHz): 2.87354, 1.10251, 1.00708
Dipole moment mu (Debye): 2.0919
Isotropic polarizability alpha (Bohr^3): 61.06
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.3247
Electronic spatial extent r2 (Bohr^2): 1204.1357
Zero-point vibrational energy (Hartree): 0.131875
Internal energy at 0 K (Hartree): -549.501529
Internal energy at 298.15 K (Hartree): -549.492673
Enthalpy at 298.15 K (Hartree): -549.491729
Free energy at 298.15 K (Hartree): -549.535977
Heat capacity at 298.15 K (cal/mol K): 32.667
Atomization energy at 0 K (kcal/mol): -1584.7325639061
Atomization energy at 298.15 K (kcal/mol): -1594.283878395
Atomization enthalpy at 298.15 K (kcal/mol): -1603.7667944031
Atomization free energy at 298.15 K (kcal/mol): -1469.9065745231