Molecule SMILES: CC12COC(C1O)C2O
Rotational constants A, B, C (GHz): 2.15474, 1.67632, 1.51357
Dipole moment mu (Debye): 1.8253
Isotropic polarizability alpha (Bohr^3): 70.19
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0551
HOMO-LUMO gap (Hartree): 0.2934
Electronic spatial extent r2 (Bohr^2): 1007.9089
Zero-point vibrational energy (Hartree): 0.159201
Internal energy at 0 K (Hartree): -460.135374
Internal energy at 298.15 K (Hartree): -460.126981
Enthalpy at 298.15 K (Hartree): -460.126037
Free energy at 298.15 K (Hartree): -460.167622
Heat capacity at 298.15 K (cal/mol K): 33.199
Atomization energy at 0 K (kcal/mol): -1793.5932869751
Atomization energy at 298.15 K (kcal/mol): -1805.2128711281
Atomization enthalpy at 298.15 K (kcal/mol): -1815.881779146
Atomization free energy at 298.15 K (kcal/mol): -1664.062251686