Molecule SMILES: FC1=CC(=O)NC(=N)O1
Rotational constants A, B, C (GHz): 2.09654, 1.85011, 0.98282
Dipole moment mu (Debye): 2.2257
Isotropic polarizability alpha (Bohr^3): 60.72
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): -0.0417
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1059.6634
Zero-point vibrational energy (Hartree): 0.078059
Internal energy at 0 K (Hartree): -513.969942
Internal energy at 298.15 K (Hartree): -513.962913
Enthalpy at 298.15 K (Hartree): -513.961969
Free energy at 298.15 K (Hartree): -514.001891
Heat capacity at 298.15 K (cal/mol K): 26.182
Atomization energy at 0 K (kcal/mol): -1296.700285325
Atomization energy at 298.15 K (kcal/mol): -1302.954667528
Atomization enthalpy at 298.15 K (kcal/mol): -1309.472603511
Atomization free energy at 298.15 K (kcal/mol): -1213.2510009601