Molecule SMILES: CC1(O)C2OC1(C)C2O
Rotational constants A, B, C (GHz): 2.05861, 1.74341, 1.45504
Dipole moment mu (Debye): 2.7942
Isotropic polarizability alpha (Bohr^3): 71.7
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.051
HOMO-LUMO gap (Hartree): 0.2922
Electronic spatial extent r2 (Bohr^2): 1031.7729
Zero-point vibrational energy (Hartree): 0.156491
Internal energy at 0 K (Hartree): -460.103493
Internal energy at 298.15 K (Hartree): -460.094492
Enthalpy at 298.15 K (Hartree): -460.093547
Free energy at 298.15 K (Hartree): -460.136252
Heat capacity at 298.15 K (cal/mol K): 35.363
Atomization energy at 0 K (kcal/mol): -1773.5876725461
Atomization energy at 298.15 K (kcal/mol): -1784.825731227
Atomization enthalpy at 298.15 K (kcal/mol): -1795.4940117361
Atomization free energy at 298.15 K (kcal/mol): -1644.3772943561