Molecule SMILES: O=CC12COC1C1OC21
Rotational constants A, B, C (GHz): 2.80629, 1.69569, 1.31812
Dipole moment mu (Debye): 0.7024
Isotropic polarizability alpha (Bohr^3): 64.85
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): -0.0443
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 949.4477
Zero-point vibrational energy (Hartree): 0.111434
Internal energy at 0 K (Hartree): -457.686878
Internal energy at 298.15 K (Hartree): -457.679734
Enthalpy at 298.15 K (Hartree): -457.67879
Free energy at 298.15 K (Hartree): -457.718685
Heat capacity at 298.15 K (cal/mol K): 27.041
Atomization energy at 0 K (kcal/mol): -1512.8432503391
Atomization energy at 298.15 K (kcal/mol): -1521.692382257
Atomization enthalpy at 298.15 K (kcal/mol): -1529.9893062551
Atomization free energy at 298.15 K (kcal/mol): -1409.777407125