Molecule SMILES: O=C1COC11CC2OC12
Rotational constants A, B, C (GHz): 3.09098, 1.52352, 1.25351
Dipole moment mu (Debye): 2.5723
Isotropic polarizability alpha (Bohr^3): 65.88
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): -0.0385
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 993.6676
Zero-point vibrational energy (Hartree): 0.110946
Internal energy at 0 K (Hartree): -457.706933
Internal energy at 298.15 K (Hartree): -457.699552
Enthalpy at 298.15 K (Hartree): -457.698608
Free energy at 298.15 K (Hartree): -457.739172
Heat capacity at 298.15 K (cal/mol K): 27.695
Atomization energy at 0 K (kcal/mol): -1525.4279433341
Atomization energy at 298.15 K (kcal/mol): -1534.128355619
Atomization enthalpy at 298.15 K (kcal/mol): -1542.425279617
Atomization free energy at 298.15 K (kcal/mol): -1422.633184008