Molecule SMILES: FC(F)(F)C1CNC1=O
Rotational constants A, B, C (GHz): 2.70565, 1.38592, 1.12056
Dipole moment mu (Debye): 4.1575
Isotropic polarizability alpha (Bohr^3): 51.78
HOMO energy (Hartree): -0.2689
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2851
Electronic spatial extent r2 (Bohr^2): 1027.9816
Zero-point vibrational energy (Hartree): 0.085944
Internal energy at 0 K (Hartree): -584.273932
Internal energy at 298.15 K (Hartree): -584.265984
Enthalpy at 298.15 K (Hartree): -584.26504
Free energy at 298.15 K (Hartree): -584.30743
Heat capacity at 298.15 K (cal/mol K): 28.133
Atomization energy at 0 K (kcal/mol): -1305.922785098
Atomization energy at 298.15 K (kcal/mol): -1312.4890392741
Atomization enthalpy at 298.15 K (kcal/mol): -1319.599971262
Atomization free energy at 298.15 K (kcal/mol): -1216.986562037