Molecule SMILES: OC1=CC(F)=NC(=O)O1
Rotational constants A, B, C (GHz): 1.9747, 1.54781, 0.86769
Dipole moment mu (Debye): 1.7253
Isotropic polarizability alpha (Bohr^3): 59.26
HOMO energy (Hartree): -0.2644
LUMO energy (Hartree): -0.0616
HOMO-LUMO gap (Hartree): 0.2029
Electronic spatial extent r2 (Bohr^2): 1164.5331
Zero-point vibrational energy (Hartree): 0.064084
Internal energy at 0 K (Hartree): -533.864697
Internal energy at 298.15 K (Hartree): -533.856746
Enthalpy at 298.15 K (Hartree): -533.855802
Free energy at 298.15 K (Hartree): -533.898176
Heat capacity at 298.15 K (cal/mol K): 27.476
Atomization energy at 0 K (kcal/mol): -1242.929039115
Atomization energy at 298.15 K (kcal/mol): -1247.7163052761
Atomization enthalpy at 298.15 K (kcal/mol): -1253.6412452541
Atomization free energy at 298.15 K (kcal/mol): -1167.1774076531