Molecule SMILES: c1c(c(nc(=O)[nH]1)O)O
Rotational constants A, B, C (GHz): 3.26038, 1.43945, 0.99858
Dipole moment mu (Debye): 3.848
Isotropic polarizability alpha (Bohr^3): 64.57
HOMO energy (Hartree): -0.2165
LUMO energy (Hartree): -0.0445
HOMO-LUMO gap (Hartree): 0.172
Electronic spatial extent r2 (Bohr^2): 1068.907
Zero-point vibrational energy (Hartree): 0.090941
Internal energy at 0 K (Hartree): -489.958627
Internal energy at 298.15 K (Hartree): -489.951273
Enthalpy at 298.15 K (Hartree): -489.950329
Free energy at 298.15 K (Hartree): -489.99039
Heat capacity at 298.15 K (cal/mol K): 28.115
Atomization energy at 0 K (kcal/mol): -1386.159850892
Atomization energy at 298.15 K (kcal/mol): -1393.098845414
Atomization enthalpy at 298.15 K (kcal/mol): -1400.209777402
Atomization free energy at 298.15 K (kcal/mol): -1295.821145216