Molecule SMILES: c1nc(=O)c(c(o1)N)O
Rotational constants A, B, C (GHz): 2.48164, 1.91978, 1.08354
Dipole moment mu (Debye): 5.266
Isotropic polarizability alpha (Bohr^3): 65.55
HOMO energy (Hartree): -0.2136
LUMO energy (Hartree): -0.0406
HOMO-LUMO gap (Hartree): 0.173
Electronic spatial extent r2 (Bohr^2): 1002.4009
Zero-point vibrational energy (Hartree): 0.090435
Internal energy at 0 K (Hartree): -489.934795
Internal energy at 298.15 K (Hartree): -489.927305
Enthalpy at 298.15 K (Hartree): -489.926361
Free energy at 298.15 K (Hartree): -489.966639
Heat capacity at 298.15 K (cal/mol K): 28.306
Atomization energy at 0 K (kcal/mol): -1371.2050564041
Atomization energy at 298.15 K (kcal/mol): -1378.058709702
Atomization enthalpy at 298.15 K (kcal/mol): -1385.16964169
Atomization free energy at 298.15 K (kcal/mol): -1280.917178957