Molecule SMILES: c1c(c(c[nH]1)O)O
Rotational constants A, B, C (GHz): 3.99575, 3.21991, 1.78313
Dipole moment mu (Debye): 2.9398
Isotropic polarizability alpha (Bohr^3): 51.69
HOMO energy (Hartree): -0.1861
LUMO energy (Hartree): 0.0534
HOMO-LUMO gap (Hartree): 0.2395
Electronic spatial extent r2 (Bohr^2): 646.5172
Zero-point vibrational energy (Hartree): 0.090062
Internal energy at 0 K (Hartree): -360.531175
Internal energy at 298.15 K (Hartree): -360.524066
Enthalpy at 298.15 K (Hartree): -360.523122
Free energy at 298.15 K (Hartree): -360.562402
Heat capacity at 298.15 K (cal/mol K): 25.271
Atomization energy at 0 K (kcal/mol): -1210.905999827
Atomization energy at 298.15 K (kcal/mol): -1217.11018131
Atomization enthalpy at 298.15 K (kcal/mol): -1223.629372311
Atomization free energy at 298.15 K (kcal/mol): -1132.3638358421