Molecule SMILES: OCCC1(O)C2CC1O2
Rotational constants A, B, C (GHz): 3.55989, 1.00989, 0.9025
Dipole moment mu (Debye): 1.18
Isotropic polarizability alpha (Bohr^3): 71.22
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.3247
Electronic spatial extent r2 (Bohr^2): 1315.2633
Zero-point vibrational energy (Hartree): 0.158302
Internal energy at 0 K (Hartree): -460.081335
Internal energy at 298.15 K (Hartree): -460.072745
Enthalpy at 298.15 K (Hartree): -460.071801
Free energy at 298.15 K (Hartree): -460.114956
Heat capacity at 298.15 K (cal/mol K): 33.046
Atomization energy at 0 K (kcal/mol): -1759.6833281241
Atomization energy at 298.15 K (kcal/mol): -1771.179293004
Atomization enthalpy at 298.15 K (kcal/mol): -1781.848201022
Atomization free energy at 298.15 K (kcal/mol): -1631.0138626921