Molecule SMILES: COC(C=O)C(O)C=O
Rotational constants A, B, C (GHz): 2.18151, 1.23781, 0.91205
Dipole moment mu (Debye): 2.7891
Isotropic polarizability alpha (Bohr^3): 66.75
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): -0.0525
HOMO-LUMO gap (Hartree): 0.1998
Electronic spatial extent r2 (Bohr^2): 1283.842
Zero-point vibrational energy (Hartree): 0.130895
Internal energy at 0 K (Hartree): -496.093038
Internal energy at 298.15 K (Hartree): -496.082825
Enthalpy at 298.15 K (Hartree): -496.081881
Free energy at 298.15 K (Hartree): -496.129263
Heat capacity at 298.15 K (cal/mol K): 34.476
Atomization energy at 0 K (kcal/mol): -1630.6938331021
Atomization energy at 298.15 K (kcal/mol): -1639.393617878
Atomization enthalpy at 298.15 K (kcal/mol): -1648.876533886
Atomization free energy at 298.15 K (kcal/mol): -1516.773339206