Molecule SMILES: c1c(c(c[nH]1)CO)CO
Rotational constants A, B, C (GHz): 2.61268, 1.17391, 0.81823
Dipole moment mu (Debye): 0.9712
Isotropic polarizability alpha (Bohr^3): 74.99
HOMO energy (Hartree): -0.193
LUMO energy (Hartree): 0.0594
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 1353.0336
Zero-point vibrational energy (Hartree): 0.147384
Internal energy at 0 K (Hartree): -439.102288
Internal energy at 298.15 K (Hartree): -439.092632
Enthalpy at 298.15 K (Hartree): -439.091688
Free energy at 298.15 K (Hartree): -439.138594
Heat capacity at 298.15 K (cal/mol K): 34.066
Atomization energy at 0 K (kcal/mol): -1760.90320562
Atomization energy at 298.15 K (kcal/mol): -1770.841693162
Atomization enthalpy at 298.15 K (kcal/mol): -1780.917605175
Atomization free energy at 298.15 K (kcal/mol): -1640.5519994921