Molecule SMILES: CC1=CC(O)CC(O)C1
Rotational constants A, B, C (GHz): 1.69398, 1.61048, 0.87295
Dipole moment mu (Debye): 2.6676
Isotropic polarizability alpha (Bohr^3): 81.49
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.254
Electronic spatial extent r2 (Bohr^2): 1348.2905
Zero-point vibrational energy (Hartree): 0.182299
Internal energy at 0 K (Hartree): -424.24538
Internal energy at 298.15 K (Hartree): -424.235992
Enthalpy at 298.15 K (Hartree): -424.235048
Free energy at 298.15 K (Hartree): -424.279106
Heat capacity at 298.15 K (cal/mol K): 36.163
Atomization energy at 0 K (kcal/mol): -1998.9562748781
Atomization energy at 298.15 K (kcal/mol): -2011.729220573
Atomization enthalpy at 298.15 K (kcal/mol): -2023.5841206011
Atomization free energy at 298.15 K (kcal/mol): -1857.237759791