Molecule SMILES: FC1=CON=NC1=O
Rotational constants A, B, C (GHz): 3.29605, 1.01643, 0.7895
Dipole moment mu (Debye): 1.9393
Isotropic polarizability alpha (Bohr^3): 47.97
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): -0.095
HOMO-LUMO gap (Hartree): 0.1655
Electronic spatial extent r2 (Bohr^2): 1245.8379
Zero-point vibrational energy (Hartree): 0.041167
Internal energy at 0 K (Hartree): -474.648119
Internal energy at 298.15 K (Hartree): -474.63824
Enthalpy at 298.15 K (Hartree): -474.637296
Free energy at 298.15 K (Hartree): -474.688973
Heat capacity at 298.15 K (cal/mol K): 27.652
Atomization energy at 0 K (kcal/mol): -998.94412728
Atomization energy at 298.15 K (kcal/mol): -1000.743823092
Atomization enthalpy at 298.15 K (kcal/mol): -1005.483398569
Atomization free energy at 298.15 K (kcal/mol): -943.580890737