Molecule SMILES: CN1CC1(C)C(F)(F)F
Rotational constants A, B, C (GHz): 2.57798, 1.28264, 1.19221
Dipole moment mu (Debye): 2.9265
Isotropic polarizability alpha (Bohr^3): 61.67
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0818
HOMO-LUMO gap (Hartree): 0.3247
Electronic spatial extent r2 (Bohr^2): 1109.6755
Zero-point vibrational energy (Hartree): 0.130427
Internal energy at 0 K (Hartree): -549.492085
Internal energy at 298.15 K (Hartree): -549.482823
Enthalpy at 298.15 K (Hartree): -549.481878
Free energy at 298.15 K (Hartree): -549.526344
Heat capacity at 298.15 K (cal/mol K): 33.666
Atomization energy at 0 K (kcal/mol): -1578.80636891
Atomization energy at 298.15 K (kcal/mol): -1588.1029147451
Atomization enthalpy at 298.15 K (kcal/mol): -1597.5852032441
Atomization free energy at 298.15 K (kcal/mol): -1463.861780326