Molecule SMILES: c1cc(c(c(c1)O)O)O
Rotational constants A, B, C (GHz): 2.31994, 1.85298, 1.03382
Dipole moment mu (Debye): 2.1211
Isotropic polarizability alpha (Bohr^3): 71.23
HOMO energy (Hartree): -0.2132
LUMO energy (Hartree): 0.0087
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1069.3451
Zero-point vibrational energy (Hartree): 0.11369
Internal energy at 0 K (Hartree): -457.83112
Internal energy at 298.15 K (Hartree): -457.823489
Enthalpy at 298.15 K (Hartree): -457.822545
Free energy at 298.15 K (Hartree): -457.862767
Heat capacity at 298.15 K (cal/mol K): 30.331
Atomization energy at 0 K (kcal/mol): -1603.3564035171
Atomization energy at 298.15 K (kcal/mol): -1611.899938552
Atomization enthalpy at 298.15 K (kcal/mol): -1620.19686255
Atomization free energy at 298.15 K (kcal/mol): -1500.190158863