Molecule SMILES: Cc1nc(c(o1)C=O)O
Rotational constants A, B, C (GHz): 2.41454, 1.471, 0.91932
Dipole moment mu (Debye): 4.3237
Isotropic polarizability alpha (Bohr^3): 70.71
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0535
HOMO-LUMO gap (Hartree): 0.1856
Electronic spatial extent r2 (Bohr^2): 1190.1813
Zero-point vibrational energy (Hartree): 0.100196
Internal energy at 0 K (Hartree): -473.881576
Internal energy at 298.15 K (Hartree): -473.873333
Enthalpy at 298.15 K (Hartree): -473.872389
Free energy at 298.15 K (Hartree): -473.915023
Heat capacity at 298.15 K (cal/mol K): 29.059
Atomization energy at 0 K (kcal/mol): -1486.413826277
Atomization energy at 298.15 K (kcal/mol): -1493.684145551
Atomization enthalpy at 298.15 K (kcal/mol): -1501.388073544
Atomization free energy at 298.15 K (kcal/mol): -1390.75447179