Molecule SMILES: CN1CC(C1)C(F)(F)F
Rotational constants A, B, C (GHz): 3.44816, 0.98382, 0.94301
Dipole moment mu (Debye): 1.5858
Isotropic polarizability alpha (Bohr^3): 61.98
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.3027
Electronic spatial extent r2 (Bohr^2): 1269.9111
Zero-point vibrational energy (Hartree): 0.132347
Internal energy at 0 K (Hartree): -549.495021
Internal energy at 298.15 K (Hartree): -549.486401
Enthalpy at 298.15 K (Hartree): -549.485456
Free energy at 298.15 K (Hartree): -549.529138
Heat capacity at 298.15 K (cal/mol K): 31.302
Atomization energy at 0 K (kcal/mol): -1580.648735334
Atomization energy at 298.15 K (kcal/mol): -1590.3481419471
Atomization enthalpy at 298.15 K (kcal/mol): -1599.8304304461
Atomization free energy at 298.15 K (kcal/mol): -1465.615040472