Molecule SMILES: C1CC1OCC(F)(F)F
Rotational constants A, B, C (GHz): 3.4085, 1.02955, 0.95795
Dipole moment mu (Debye): 1.5719
Isotropic polarizability alpha (Bohr^3): 58.35
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.3339
Electronic spatial extent r2 (Bohr^2): 1227.9502
Zero-point vibrational energy (Hartree): 0.119444
Internal energy at 0 K (Hartree): -569.366177
Internal energy at 298.15 K (Hartree): -569.35751
Enthalpy at 298.15 K (Hartree): -569.356566
Free energy at 298.15 K (Hartree): -569.400764
Heat capacity at 298.15 K (cal/mol K): 31.197
Atomization energy at 0 K (kcal/mol): -1512.068904233
Atomization energy at 298.15 K (kcal/mol): -1520.8502651791
Atomization enthalpy at 298.15 K (kcal/mol): -1529.7401851821
Atomization free energy at 298.15 K (kcal/mol): -1404.067702734