Molecule SMILES: CC12OCC(O)C1C2O
Rotational constants A, B, C (GHz): 2.63183, 1.53059, 1.32759
Dipole moment mu (Debye): 2.7433
Isotropic polarizability alpha (Bohr^3): 70.94
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.0522
HOMO-LUMO gap (Hartree): 0.2729
Electronic spatial extent r2 (Bohr^2): 1049.1368
Zero-point vibrational energy (Hartree): 0.158719
Internal energy at 0 K (Hartree): -460.141252
Internal energy at 298.15 K (Hartree): -460.132608
Enthalpy at 298.15 K (Hartree): -460.131664
Free energy at 298.15 K (Hartree): -460.173895
Heat capacity at 298.15 K (cal/mol K): 33.638
Atomization energy at 0 K (kcal/mol): -1797.2817848771
Atomization energy at 298.15 K (kcal/mol): -1808.743864271
Atomization enthalpy at 298.15 K (kcal/mol): -1819.412772289
Atomization free energy at 298.15 K (kcal/mol): -1667.9986156431