Molecule SMILES: C(c1c(nc([nH]1)N)O)O
Rotational constants A, B, C (GHz): 2.4104, 1.32376, 0.89298
Dipole moment mu (Debye): 2.6283
Isotropic polarizability alpha (Bohr^3): 69.97
HOMO energy (Hartree): -0.1814
LUMO energy (Hartree): 0.0366
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 1251.866
Zero-point vibrational energy (Hartree): 0.12553
Internal energy at 0 K (Hartree): -471.239358
Internal energy at 298.15 K (Hartree): -471.230403
Enthalpy at 298.15 K (Hartree): -471.229458
Free energy at 298.15 K (Hartree): -471.273106
Heat capacity at 298.15 K (cal/mol K): 33.106
Atomization energy at 0 K (kcal/mol): -1549.707521562
Atomization energy at 298.15 K (kcal/mol): -1558.307532407
Atomization enthalpy at 298.15 K (kcal/mol): -1567.196824901
Atomization free energy at 298.15 K (kcal/mol): -1440.505895346