Molecule SMILES: CC1(O)COC(=O)C1=O
Rotational constants A, B, C (GHz): 2.58225, 1.54878, 1.22893
Dipole moment mu (Debye): 3.6628
Isotropic polarizability alpha (Bohr^3): 61.57
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): -0.0949
HOMO-LUMO gap (Hartree): 0.1665
Electronic spatial extent r2 (Bohr^2): 1021.0891
Zero-point vibrational energy (Hartree): 0.110817
Internal energy at 0 K (Hartree): -494.944523
Internal energy at 298.15 K (Hartree): -494.936026
Enthalpy at 298.15 K (Hartree): -494.935082
Free energy at 298.15 K (Hartree): -494.977723
Heat capacity at 298.15 K (cal/mol K): 30.963
Atomization energy at 0 K (kcal/mol): -1537.8419538811
Atomization energy at 298.15 K (kcal/mol): -1545.8414386131
Atomization enthalpy at 298.15 K (kcal/mol): -1554.1383626111
Atomization free energy at 298.15 K (kcal/mol): -1435.394207032