Molecule SMILES: CC1OC2(COC2)C1O
Rotational constants A, B, C (GHz): 3.00127, 1.26328, 1.10876
Dipole moment mu (Debye): 2.2357
Isotropic polarizability alpha (Bohr^3): 70.92
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0455
HOMO-LUMO gap (Hartree): 0.2955
Electronic spatial extent r2 (Bohr^2): 1163.812
Zero-point vibrational energy (Hartree): 0.157595
Internal energy at 0 K (Hartree): -460.12031
Internal energy at 298.15 K (Hartree): -460.111302
Enthalpy at 298.15 K (Hartree): -460.110358
Free energy at 298.15 K (Hartree): -460.154623
Heat capacity at 298.15 K (cal/mol K): 33.088
Atomization energy at 0 K (kcal/mol): -1784.1404913991
Atomization energy at 298.15 K (kcal/mol): -1795.374157517
Atomization enthalpy at 298.15 K (kcal/mol): -1806.043065535
Atomization free energy at 298.15 K (kcal/mol): -1655.9052621951