Molecule SMILES: OCC12COC1C(=O)O2
Rotational constants A, B, C (GHz): 2.81916, 1.4287, 1.10057
Dipole moment mu (Debye): 2.9056
Isotropic polarizability alpha (Bohr^3): 61.15
HOMO energy (Hartree): -0.2664
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.2457
Electronic spatial extent r2 (Bohr^2): 1071.0922
Zero-point vibrational energy (Hartree): 0.111973
Internal energy at 0 K (Hartree): -494.88214
Internal energy at 298.15 K (Hartree): -494.874305
Enthalpy at 298.15 K (Hartree): -494.873361
Free energy at 298.15 K (Hartree): -494.915027
Heat capacity at 298.15 K (cal/mol K): 28.651
Atomization energy at 0 K (kcal/mol): -1498.6960599341
Atomization energy at 298.15 K (kcal/mol): -1507.110955624
Atomization enthalpy at 298.15 K (kcal/mol): -1515.4078796221
Atomization free energy at 298.15 K (kcal/mol): -1396.0519027681