Molecule SMILES: C1CC(C1)(C(F)(F)F)N
Rotational constants A, B, C (GHz): 2.35049, 1.495, 1.32891
Dipole moment mu (Debye): 0.9147
Isotropic polarizability alpha (Bohr^3): 60.48
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0832
HOMO-LUMO gap (Hartree): 0.3373
Electronic spatial extent r2 (Bohr^2): 1023.8191
Zero-point vibrational energy (Hartree): 0.132713
Internal energy at 0 K (Hartree): -549.508537
Internal energy at 298.15 K (Hartree): -549.499895
Enthalpy at 298.15 K (Hartree): -549.49895
Free energy at 298.15 K (Hartree): -549.54192
Heat capacity at 298.15 K (cal/mol K): 32.519
Atomization energy at 0 K (kcal/mol): -1589.1301469781
Atomization energy at 298.15 K (kcal/mol): -1598.8157483931
Atomization enthalpy at 298.15 K (kcal/mol): -1608.2980368921
Atomization free energy at 298.15 K (kcal/mol): -1473.6358605101