Molecule SMILES: FC(F)(F)C1CC(=N)O1
Rotational constants A, B, C (GHz): 3.59446, 1.10203, 1.04003
Dipole moment mu (Debye): 1.7917
Isotropic polarizability alpha (Bohr^3): 52.62
HOMO energy (Hartree): -0.2835
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.2945
Electronic spatial extent r2 (Bohr^2): 1105.9594
Zero-point vibrational energy (Hartree): 0.085631
Internal energy at 0 K (Hartree): -584.250976
Internal energy at 298.15 K (Hartree): -584.24328
Enthalpy at 298.15 K (Hartree): -584.242336
Free energy at 298.15 K (Hartree): -584.284186
Heat capacity at 298.15 K (cal/mol K): 27.771
Atomization energy at 0 K (kcal/mol): -1291.5176884941
Atomization energy at 298.15 K (kcal/mol): -1298.2420749381
Atomization enthalpy at 298.15 K (kcal/mol): -1305.3530069261
Atomization free energy at 298.15 K (kcal/mol): -1202.400742841