Molecule SMILES: OC1CCOC(=O)OC1
Rotational constants A, B, C (GHz): 2.87656, 1.37296, 1.1045
Dipole moment mu (Debye): 5.3582
Isotropic polarizability alpha (Bohr^3): 64.6
HOMO energy (Hartree): -0.2724
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.2964
Electronic spatial extent r2 (Bohr^2): 1100.4923
Zero-point vibrational energy (Hartree): 0.136487
Internal energy at 0 K (Hartree): -496.128521
Internal energy at 298.15 K (Hartree): -496.120304
Enthalpy at 298.15 K (Hartree): -496.119359
Free energy at 298.15 K (Hartree): -496.161842
Heat capacity at 298.15 K (cal/mol K): 30.4
Atomization energy at 0 K (kcal/mol): -1652.9597349491
Atomization energy at 298.15 K (kcal/mol): -1662.912027689
Atomization enthalpy at 298.15 K (kcal/mol): -1672.394316188
Atomization free energy at 298.15 K (kcal/mol): -1537.216954917