Molecule SMILES: OC1=C(F)C=NC(=O)O1
Rotational constants A, B, C (GHz): 3.01549, 1.207, 0.86198
Dipole moment mu (Debye): 1.5131
Isotropic polarizability alpha (Bohr^3): 59.98
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): -0.0695
HOMO-LUMO gap (Hartree): 0.1835
Electronic spatial extent r2 (Bohr^2): 1170.9776
Zero-point vibrational energy (Hartree): 0.063899
Internal energy at 0 K (Hartree): -533.84994
Internal energy at 298.15 K (Hartree): -533.841851
Enthalpy at 298.15 K (Hartree): -533.840907
Free energy at 298.15 K (Hartree): -533.883636
Heat capacity at 298.15 K (cal/mol K): 27.819
Atomization energy at 0 K (kcal/mol): -1233.668888802
Atomization energy at 298.15 K (kcal/mol): -1238.369558721
Atomization enthalpy at 298.15 K (kcal/mol): -1244.294498699
Atomization free energy at 298.15 K (kcal/mol): -1158.0534267931