Molecule SMILES: FC1=CC(=O)OC(=N)O1
Rotational constants A, B, C (GHz): 2.15416, 1.86418, 0.99935
Dipole moment mu (Debye): 4.0168
Isotropic polarizability alpha (Bohr^3): 57.15
HOMO energy (Hartree): -0.2818
LUMO energy (Hartree): -0.0593
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1032.8427
Zero-point vibrational energy (Hartree): 0.064717
Internal energy at 0 K (Hartree): -533.833835
Internal energy at 298.15 K (Hartree): -533.82682
Enthalpy at 298.15 K (Hartree): -533.825876
Free energy at 298.15 K (Hartree): -533.86617
Heat capacity at 298.15 K (cal/mol K): 25.339
Atomization energy at 0 K (kcal/mol): -1223.5628563571
Atomization energy at 298.15 K (kcal/mol): -1228.937470942
Atomization enthalpy at 298.15 K (kcal/mol): -1234.86241092
Atomization free energy at 298.15 K (kcal/mol): -1147.0933545991