Molecule SMILES: c1(c(nc([nH]1)O)O)N
Rotational constants A, B, C (GHz): 3.64727, 1.82853, 1.22591
Dipole moment mu (Debye): 0.4737
Isotropic polarizability alpha (Bohr^3): 56.01
HOMO energy (Hartree): -0.1802
LUMO energy (Hartree): 0.0607
HOMO-LUMO gap (Hartree): 0.2409
Electronic spatial extent r2 (Bohr^2): 902.6272
Zero-point vibrational energy (Hartree): 0.096888
Internal energy at 0 K (Hartree): -431.952627
Internal energy at 298.15 K (Hartree): -431.945029
Enthalpy at 298.15 K (Hartree): -431.944084
Free energy at 298.15 K (Hartree): -431.984066
Heat capacity at 298.15 K (cal/mol K): 28.332
Atomization energy at 0 K (kcal/mol): -1273.971909345
Atomization energy at 298.15 K (kcal/mol): -1280.757164162
Atomization enthalpy at 298.15 K (kcal/mol): -1287.86809615
Atomization free energy at 298.15 K (kcal/mol): -1185.819445025