Molecule SMILES: c1c(c([nH]c1O)O)O
Rotational constants A, B, C (GHz): 3.80878, 1.71319, 1.18499
Dipole moment mu (Debye): 1.5466
Isotropic polarizability alpha (Bohr^3): 56.04
HOMO energy (Hartree): -0.1596
LUMO energy (Hartree): 0.0642
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 921.1618
Zero-point vibrational energy (Hartree): 0.094356
Internal energy at 0 K (Hartree): -435.749576
Internal energy at 298.15 K (Hartree): -435.741395
Enthalpy at 298.15 K (Hartree): -435.740451
Free energy at 298.15 K (Hartree): -435.781558
Heat capacity at 298.15 K (cal/mol K): 29.835
Atomization energy at 0 K (kcal/mol): -1307.4306892251
Atomization energy at 298.15 K (kcal/mol): -1313.850733804
Atomization enthalpy at 298.15 K (kcal/mol): -1320.962293301
Atomization free energy at 298.15 K (kcal/mol): -1219.9791524581