Molecule SMILES: C(c1c([nH]nc1O)O)O
Rotational constants A, B, C (GHz): 2.40493, 1.57734, 0.97731
Dipole moment mu (Debye): 1.1478
Isotropic polarizability alpha (Bohr^3): 63.35
HOMO energy (Hartree): -0.2108
LUMO energy (Hartree): 0.0415
HOMO-LUMO gap (Hartree): 0.2523
Electronic spatial extent r2 (Bohr^2): 1123.9241
Zero-point vibrational energy (Hartree): 0.114006
Internal energy at 0 K (Hartree): -491.099144
Internal energy at 298.15 K (Hartree): -491.090876
Enthalpy at 298.15 K (Hartree): -491.089932
Free energy at 298.15 K (Hartree): -491.1319
Heat capacity at 298.15 K (cal/mol K): 31
Atomization energy at 0 K (kcal/mol): -1473.9929131311
Atomization energy at 298.15 K (kcal/mol): -1482.135469915
Atomization enthalpy at 298.15 K (kcal/mol): -1490.432393913
Atomization free energy at 298.15 K (kcal/mol): -1370.90636212