Molecule SMILES: CCC(=O)OC1COC1
Rotational constants A, B, C (GHz): 5.04544, 0.78683, 0.73315
Dipole moment mu (Debye): 2.1488
Isotropic polarizability alpha (Bohr^3): 72.35
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.2623
Electronic spatial extent r2 (Bohr^2): 1581.5497
Zero-point vibrational energy (Hartree): 0.15736
Internal energy at 0 K (Hartree): -460.177845
Internal energy at 298.15 K (Hartree): -460.168145
Enthalpy at 298.15 K (Hartree): -460.167201
Free energy at 298.15 K (Hartree): -460.214845
Heat capacity at 298.15 K (cal/mol K): 33.064
Atomization energy at 0 K (kcal/mol): -1820.2442217141
Atomization energy at 298.15 K (kcal/mol): -1831.043651604
Atomization enthalpy at 298.15 K (kcal/mol): -1841.712559622
Atomization free energy at 298.15 K (kcal/mol): -1693.695109193