Molecule SMILES: OC12C=CC3OC1C2O3
Rotational constants A, B, C (GHz): 3.09349, 1.92391, 1.64385
Dipole moment mu (Debye): 1.6952
Isotropic polarizability alpha (Bohr^3): 63.72
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): -0.0006
HOMO-LUMO gap (Hartree): 0.2305
Electronic spatial extent r2 (Bohr^2): 836.7174
Zero-point vibrational energy (Hartree): 0.113679
Internal energy at 0 K (Hartree): -457.738698
Internal energy at 298.15 K (Hartree): -457.732395
Enthalpy at 298.15 K (Hartree): -457.731451
Free energy at 298.15 K (Hartree): -457.768881
Heat capacity at 298.15 K (cal/mol K): 26.69
Atomization energy at 0 K (kcal/mol): -1545.3607667191
Atomization energy at 298.15 K (kcal/mol): -1554.737633706
Atomization enthalpy at 298.15 K (kcal/mol): -1563.034557704
Atomization free energy at 298.15 K (kcal/mol): -1441.275848889