Molecule SMILES: c1cc(c(cc1O)O)O
Rotational constants A, B, C (GHz): 3.20257, 1.32594, 0.9377
Dipole moment mu (Debye): 1.4035
Isotropic polarizability alpha (Bohr^3): 72.14
HOMO energy (Hartree): -0.1933
LUMO energy (Hartree): 0.0077
HOMO-LUMO gap (Hartree): 0.2011
Electronic spatial extent r2 (Bohr^2): 1157.3534
Zero-point vibrational energy (Hartree): 0.112851
Internal energy at 0 K (Hartree): -457.831946
Internal energy at 298.15 K (Hartree): -457.823869
Enthalpy at 298.15 K (Hartree): -457.822925
Free energy at 298.15 K (Hartree): -457.864162
Heat capacity at 298.15 K (cal/mol K): 31.326
Atomization energy at 0 K (kcal/mol): -1603.8747259511
Atomization energy at 298.15 K (kcal/mol): -1612.1383919721
Atomization enthalpy at 298.15 K (kcal/mol): -1620.4353159701
Atomization free energy at 298.15 K (kcal/mol): -1501.065533918