Molecule SMILES: c1c(c(c([nH]1)CO)O)O
Rotational constants A, B, C (GHz): 3.14947, 1.17546, 0.89372
Dipole moment mu (Debye): 2.8769
Isotropic polarizability alpha (Bohr^3): 69.1
HOMO energy (Hartree): -0.1897
LUMO energy (Hartree): 0.0356
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 1243.0801
Zero-point vibrational energy (Hartree): 0.123349
Internal energy at 0 K (Hartree): -475.037615
Internal energy at 298.15 K (Hartree): -475.028017
Enthalpy at 298.15 K (Hartree): -475.027073
Free energy at 298.15 K (Hartree): -475.07255
Heat capacity at 298.15 K (cal/mol K): 34.216
Atomization energy at 0 K (kcal/mol): -1583.9870832141
Atomization energy at 298.15 K (kcal/mol): -1592.184233281
Atomization enthalpy at 298.15 K (kcal/mol): -1601.074153284
Atomization free energy at 298.15 K (kcal/mol): -1475.890500347