Molecule SMILES: OCC12COCC1O2
Rotational constants A, B, C (GHz): 4.48151, 1.5919, 1.37754
Dipole moment mu (Debye): 2.1644
Isotropic polarizability alpha (Bohr^3): 60.14
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): 0.0688
HOMO-LUMO gap (Hartree): 0.3258
Electronic spatial extent r2 (Bohr^2): 905.9613
Zero-point vibrational energy (Hartree): 0.130704
Internal energy at 0 K (Hartree): -420.850637
Internal energy at 298.15 K (Hartree): -420.843312
Enthalpy at 298.15 K (Hartree): -420.842368
Free energy at 298.15 K (Hartree): -420.882511
Heat capacity at 298.15 K (cal/mol K): 27.092
Atomization energy at 0 K (kcal/mol): -1519.1089277041
Atomization energy at 298.15 K (kcal/mol): -1528.7324057281
Atomization enthalpy at 298.15 K (kcal/mol): -1537.6229532401
Atomization free energy at 298.15 K (kcal/mol): -1411.8412842261