Molecule SMILES: OCC12OC1C(O)C2O
Rotational constants A, B, C (GHz): 3.03598, 1.29419, 1.08105
Dipole moment mu (Debye): 2.5809
Isotropic polarizability alpha (Bohr^3): 63.65
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.057
HOMO-LUMO gap (Hartree): 0.3135
Electronic spatial extent r2 (Bohr^2): 1124.7398
Zero-point vibrational energy (Hartree): 0.134397
Internal energy at 0 K (Hartree): -496.043976
Internal energy at 298.15 K (Hartree): -496.035187
Enthalpy at 298.15 K (Hartree): -496.034242
Free energy at 298.15 K (Hartree): -496.077806
Heat capacity at 298.15 K (cal/mol K): 32.638
Atomization energy at 0 K (kcal/mol): -1599.9069865441
Atomization energy at 298.15 K (kcal/mol): -1609.500344136
Atomization enthalpy at 298.15 K (kcal/mol): -1618.982632635
Atomization free energy at 298.15 K (kcal/mol): -1484.4836085931