Molecule SMILES: c1c(c(co1)CO)CO
Rotational constants A, B, C (GHz): 2.6456, 1.17053, 0.81978
Dipole moment mu (Debye): 3.5934
Isotropic polarizability alpha (Bohr^3): 70.57
HOMO energy (Hartree): -0.2115
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.2436
Electronic spatial extent r2 (Bohr^2): 1336.7221
Zero-point vibrational energy (Hartree): 0.135024
Internal energy at 0 K (Hartree): -458.969907
Internal energy at 298.15 K (Hartree): -458.960606
Enthalpy at 298.15 K (Hartree): -458.959662
Free energy at 298.15 K (Hartree): -459.005196
Heat capacity at 298.15 K (cal/mol K): 32.56
Atomization energy at 0 K (kcal/mol): -1690.1038751861
Atomization energy at 298.15 K (kcal/mol): -1699.376575679
Atomization enthalpy at 298.15 K (kcal/mol): -1708.859491687
Atomization free energy at 298.15 K (kcal/mol): -1575.852056538