Molecule SMILES: OCC12C(O)C1CC2O
Rotational constants A, B, C (GHz): 2.18176, 1.41336, 1.3206
Dipole moment mu (Debye): 2.2106
Isotropic polarizability alpha (Bohr^3): 71.11
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.054
HOMO-LUMO gap (Hartree): 0.2941
Electronic spatial extent r2 (Bohr^2): 1100.8128
Zero-point vibrational energy (Hartree): 0.158656
Internal energy at 0 K (Hartree): -460.118714
Internal energy at 298.15 K (Hartree): -460.109679
Enthalpy at 298.15 K (Hartree): -460.108735
Free energy at 298.15 K (Hartree): -460.152407
Heat capacity at 298.15 K (cal/mol K): 34.405
Atomization energy at 0 K (kcal/mol): -1783.1389870351
Atomization energy at 298.15 K (kcal/mol): -1794.35571041
Atomization enthalpy at 298.15 K (kcal/mol): -1805.024618428
Atomization free energy at 298.15 K (kcal/mol): -1654.514702251