Molecule SMILES: FC1=COC(=N)OC1=O
Rotational constants A, B, C (GHz): 3.23856, 1.46326, 1.00788
Dipole moment mu (Debye): 1.97
Isotropic polarizability alpha (Bohr^3): 57.33
HOMO energy (Hartree): -0.2698
LUMO energy (Hartree): -0.0739
HOMO-LUMO gap (Hartree): 0.1959
Electronic spatial extent r2 (Bohr^2): 1027.7075
Zero-point vibrational energy (Hartree): 0.064744
Internal energy at 0 K (Hartree): -533.816573
Internal energy at 298.15 K (Hartree): -533.809503
Enthalpy at 298.15 K (Hartree): -533.808559
Free energy at 298.15 K (Hartree): -533.848898
Heat capacity at 298.15 K (cal/mol K): 25.502
Atomization energy at 0 K (kcal/mol): -1212.730795999
Atomization energy at 298.15 K (kcal/mol): -1218.070897589
Atomization enthalpy at 298.15 K (kcal/mol): -1223.995837567
Atomization free energy at 298.15 K (kcal/mol): -1136.255019151