Molecule SMILES: OCC1(O)COC(=O)C1
Rotational constants A, B, C (GHz): 3.18508, 1.11775, 1.07447
Dipole moment mu (Debye): 4.7491
Isotropic polarizability alpha (Bohr^3): 63.95
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 1166.1868
Zero-point vibrational energy (Hartree): 0.135421
Internal energy at 0 K (Hartree): -496.138918
Internal energy at 298.15 K (Hartree): -496.130322
Enthalpy at 298.15 K (Hartree): -496.129378
Free energy at 298.15 K (Hartree): -496.172215
Heat capacity at 298.15 K (cal/mol K): 32.195
Atomization energy at 0 K (kcal/mol): -1659.4839460221
Atomization energy at 298.15 K (kcal/mol): -1669.198412851
Atomization enthalpy at 298.15 K (kcal/mol): -1678.681328859
Atomization free energy at 298.15 K (kcal/mol): -1543.726105774