Molecule SMILES: CC1=CC(O)C(O)CC1
Rotational constants A, B, C (GHz): 2.87491, 1.21871, 0.95648
Dipole moment mu (Debye): 3.048
Isotropic polarizability alpha (Bohr^3): 81.12
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0071
HOMO-LUMO gap (Hartree): 0.2549
Electronic spatial extent r2 (Bohr^2): 1285.149
Zero-point vibrational energy (Hartree): 0.183134
Internal energy at 0 K (Hartree): -424.250009
Internal energy at 298.15 K (Hartree): -424.24093
Enthalpy at 298.15 K (Hartree): -424.239986
Free energy at 298.15 K (Hartree): -424.283318
Heat capacity at 298.15 K (cal/mol K): 35.5
Atomization energy at 0 K (kcal/mol): -2001.861014039
Atomization energy at 298.15 K (kcal/mol): -2014.827860015
Atomization enthalpy at 298.15 K (kcal/mol): -2026.682760043
Atomization free energy at 298.15 K (kcal/mol): -1859.880827699