Molecule SMILES: C(c1c(nc([nH]1)O)O)O
Rotational constants A, B, C (GHz): 2.43972, 1.32035, 0.89517
Dipole moment mu (Debye): 1.7748
Isotropic polarizability alpha (Bohr^3): 65.06
HOMO energy (Hartree): -0.1903
LUMO energy (Hartree): 0.0392
HOMO-LUMO gap (Hartree): 0.2296
Electronic spatial extent r2 (Bohr^2): 1226.7387
Zero-point vibrational energy (Hartree): 0.1132
Internal energy at 0 K (Hartree): -491.119824
Internal energy at 298.15 K (Hartree): -491.111163
Enthalpy at 298.15 K (Hartree): -491.110219
Free energy at 298.15 K (Hartree): -491.153391
Heat capacity at 298.15 K (cal/mol K): 31.894
Atomization energy at 0 K (kcal/mol): -1486.9697992511
Atomization energy at 298.15 K (kcal/mol): -1494.865744998
Atomization enthalpy at 298.15 K (kcal/mol): -1503.162668996
Atomization free energy at 298.15 K (kcal/mol): -1384.392158039