Molecule SMILES: c1c(cc(cc1O)O)O
Rotational constants A, B, C (GHz): 1.83118, 1.831, 0.91554
Dipole moment mu (Debye): 0.0006
Isotropic polarizability alpha (Bohr^3): 72.2
HOMO energy (Hartree): -0.2134
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.2368
Electronic spatial extent r2 (Bohr^2): 1179.7949
Zero-point vibrational energy (Hartree): 0.113197
Internal energy at 0 K (Hartree): -457.834875
Internal energy at 298.15 K (Hartree): -457.827097
Enthalpy at 298.15 K (Hartree): -457.826152
Free energy at 298.15 K (Hartree): -457.866682
Heat capacity at 298.15 K (cal/mol K): 31.08
Atomization energy at 0 K (kcal/mol): -1605.7126998121
Atomization energy at 298.15 K (kcal/mol): -1614.163991024
Atomization enthalpy at 298.15 K (kcal/mol): -1622.460287513
Atomization free energy at 298.15 K (kcal/mol): -1502.646856598