Molecule SMILES: c1(c(nc([nH]1)O)O)O
Rotational constants A, B, C (GHz): 3.65048, 1.84326, 1.22862
Dipole moment mu (Debye): 1.7308
Isotropic polarizability alpha (Bohr^3): 52.31
HOMO energy (Hartree): -0.1776
LUMO energy (Hartree): 0.0583
HOMO-LUMO gap (Hartree): 0.2359
Electronic spatial extent r2 (Bohr^2): 881.8921
Zero-point vibrational energy (Hartree): 0.083704
Internal energy at 0 K (Hartree): -451.825317
Internal energy at 298.15 K (Hartree): -451.817674
Enthalpy at 298.15 K (Hartree): -451.816729
Free energy at 298.15 K (Hartree): -451.856884
Heat capacity at 298.15 K (cal/mol K): 27.855
Atomization energy at 0 K (kcal/mol): -1206.35467705
Atomization energy at 298.15 K (kcal/mol): -1212.223141218
Atomization enthalpy at 298.15 K (kcal/mol): -1218.741077201
Atomization free energy at 298.15 K (kcal/mol): -1125.020098015