Molecule SMILES: c1(c(c([nH]c1O)O)O)O
Rotational constants A, B, C (GHz): 2.36414, 1.57209, 0.94832
Dipole moment mu (Debye): 0.9365
Isotropic polarizability alpha (Bohr^3): 60.13
HOMO energy (Hartree): -0.1576
LUMO energy (Hartree): 0.0461
HOMO-LUMO gap (Hartree): 0.2037
Electronic spatial extent r2 (Bohr^2): 1128.7059
Zero-point vibrational energy (Hartree): 0.098452
Internal energy at 0 K (Hartree): -510.962266
Internal energy at 298.15 K (Hartree): -510.952516
Enthalpy at 298.15 K (Hartree): -510.951572
Free energy at 298.15 K (Hartree): -510.996277
Heat capacity at 298.15 K (cal/mol K): 34.612
Atomization energy at 0 K (kcal/mol): -1400.3716747241
Atomization energy at 298.15 K (kcal/mol): -1406.695710426
Atomization enthalpy at 298.15 K (kcal/mol): -1414.399638419
Atomization free energy at 298.15 K (kcal/mol): -1304.810211641