Molecule SMILES: Cc1nc(c(n1C)O)O
Rotational constants A, B, C (GHz): 2.38576, 1.62913, 0.98007
Dipole moment mu (Debye): 1.9418
Isotropic polarizability alpha (Bohr^3): 72.53
HOMO energy (Hartree): -0.17
LUMO energy (Hartree): 0.0431
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 1170.0463
Zero-point vibrational energy (Hartree): 0.134483
Internal energy at 0 K (Hartree): -455.184203
Internal energy at 298.15 K (Hartree): -455.174214
Enthalpy at 298.15 K (Hartree): -455.17327
Free energy at 298.15 K (Hartree): -455.219294
Heat capacity at 298.15 K (cal/mol K): 34.683
Atomization energy at 0 K (kcal/mol): -1663.701434011
Atomization energy at 298.15 K (kcal/mol): -1672.541780803
Atomization enthalpy at 298.15 K (kcal/mol): -1682.024696811
Atomization free energy at 298.15 K (kcal/mol): -1548.965178415