Molecule SMILES: C1C(=O)OCC12COC2
Rotational constants A, B, C (GHz): 4.0755, 1.10247, 1.02924
Dipole moment mu (Debye): 2.8689
Isotropic polarizability alpha (Bohr^3): 67.52
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 1163.363
Zero-point vibrational energy (Hartree): 0.136832
Internal energy at 0 K (Hartree): -458.982666
Internal energy at 298.15 K (Hartree): -458.974956
Enthalpy at 298.15 K (Hartree): -458.974012
Free energy at 298.15 K (Hartree): -459.015916
Heat capacity at 298.15 K (cal/mol K): 28.384
Atomization energy at 0 K (kcal/mol): -1698.1102625171
Atomization energy at 298.15 K (kcal/mol): -1708.381329829
Atomization enthalpy at 298.15 K (kcal/mol): -1717.864245837
Atomization free energy at 298.15 K (kcal/mol): -1582.578953018