Molecule SMILES: OCC1OC2C(O)C2O1
Rotational constants A, B, C (GHz): 2.7092, 1.65146, 1.37184
Dipole moment mu (Debye): 2.7511
Isotropic polarizability alpha (Bohr^3): 63.49
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0651
HOMO-LUMO gap (Hartree): 0.3002
Electronic spatial extent r2 (Bohr^2): 975.6084
Zero-point vibrational energy (Hartree): 0.136066
Internal energy at 0 K (Hartree): -496.061293
Internal energy at 298.15 K (Hartree): -496.053481
Enthalpy at 298.15 K (Hartree): -496.052537
Free energy at 298.15 K (Hartree): -496.093539
Heat capacity at 298.15 K (cal/mol K): 30.096
Atomization energy at 0 K (kcal/mol): -1610.7735598971
Atomization energy at 298.15 K (kcal/mol): -1620.979993782
Atomization enthalpy at 298.15 K (kcal/mol): -1630.46290979
Atomization free energy at 298.15 K (kcal/mol): -1494.3562076901