Molecule SMILES: CC(O)C(O)COC=O
Rotational constants A, B, C (GHz): 2.6529, 1.00627, 0.77901
Dipole moment mu (Debye): 3.9234
Isotropic polarizability alpha (Bohr^3): 69.08
HOMO energy (Hartree): -0.2652
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2799
Electronic spatial extent r2 (Bohr^2): 1445.6015
Zero-point vibrational energy (Hartree): 0.155876
Internal energy at 0 K (Hartree): -497.312597
Internal energy at 298.15 K (Hartree): -497.302165
Enthalpy at 298.15 K (Hartree): -497.30122
Free energy at 298.15 K (Hartree): -497.348561
Heat capacity at 298.15 K (cal/mol K): 36.954
Atomization energy at 0 K (kcal/mol): -1768.1264617191
Atomization energy at 298.15 K (kcal/mol): -1778.465927512
Atomization enthalpy at 298.15 K (kcal/mol): -1789.1342080211
Atomization free energy at 298.15 K (kcal/mol): -1640.6712262021