Molecule SMILES: FC1=COC(=N)C(=O)O1
Rotational constants A, B, C (GHz): 3.13127, 1.48601, 1.00776
Dipole moment mu (Debye): 4.0164
Isotropic polarizability alpha (Bohr^3): 56.86
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.0757
HOMO-LUMO gap (Hartree): 0.1729
Electronic spatial extent r2 (Bohr^2): 1024.333
Zero-point vibrational energy (Hartree): 0.064499
Internal energy at 0 K (Hartree): -533.801476
Internal energy at 298.15 K (Hartree): -533.794397
Enthalpy at 298.15 K (Hartree): -533.793453
Free energy at 298.15 K (Hartree): -533.833802
Heat capacity at 298.15 K (cal/mol K): 25.678
Atomization energy at 0 K (kcal/mol): -1203.257292626
Atomization energy at 298.15 K (kcal/mol): -1208.591746635
Atomization enthalpy at 298.15 K (kcal/mol): -1214.516686613
Atomization free energy at 298.15 K (kcal/mol): -1126.782143287