Molecule SMILES: C1CC1NCC(F)(F)F
Rotational constants A, B, C (GHz): 3.6887, 0.84105, 0.82109
Dipole moment mu (Debye): 2.7275
Isotropic polarizability alpha (Bohr^3): 61.75
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0707
HOMO-LUMO gap (Hartree): 0.2998
Electronic spatial extent r2 (Bohr^2): 1413.1205
Zero-point vibrational energy (Hartree): 0.132295
Internal energy at 0 K (Hartree): -549.489683
Internal energy at 298.15 K (Hartree): -549.48081
Enthalpy at 298.15 K (Hartree): -549.479866
Free energy at 298.15 K (Hartree): -549.524593
Heat capacity at 298.15 K (cal/mol K): 32.282
Atomization energy at 0 K (kcal/mol): -1577.299092292
Atomization energy at 298.15 K (kcal/mol): -1586.8397391281
Atomization enthalpy at 298.15 K (kcal/mol): -1596.322655136
Atomization free energy at 298.15 K (kcal/mol): -1462.763012067