Molecule SMILES: CNc1c(nc([nH]1)O)O
Rotational constants A, B, C (GHz): 2.92011, 1.23913, 0.91817
Dipole moment mu (Debye): 0.674
Isotropic polarizability alpha (Bohr^3): 68.15
HOMO energy (Hartree): -0.1806
LUMO energy (Hartree): 0.0577
HOMO-LUMO gap (Hartree): 0.2382
Electronic spatial extent r2 (Bohr^2): 1236.4979
Zero-point vibrational energy (Hartree): 0.124958
Internal energy at 0 K (Hartree): -471.233022
Internal energy at 298.15 K (Hartree): -471.224013
Enthalpy at 298.15 K (Hartree): -471.223069
Free energy at 298.15 K (Hartree): -471.267067
Heat capacity at 298.15 K (cal/mol K): 32.939
Atomization energy at 0 K (kcal/mol): -1545.731624538
Atomization energy at 298.15 K (kcal/mol): -1554.297749897
Atomization enthalpy at 298.15 K (kcal/mol): -1563.1876699
Atomization free energy at 298.15 K (kcal/mol): -1436.716368495