Molecule SMILES: O=C1OCC2COC12
Rotational constants A, B, C (GHz): 3.51988, 2.32207, 1.61762
Dipole moment mu (Debye): 5.1621
Isotropic polarizability alpha (Bohr^3): 56.5
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): -0.0098
HOMO-LUMO gap (Hartree): 0.244
Electronic spatial extent r2 (Bohr^2): 769.777
Zero-point vibrational energy (Hartree): 0.109015
Internal energy at 0 K (Hartree): -419.689197
Internal energy at 298.15 K (Hartree): -419.682891
Enthalpy at 298.15 K (Hartree): -419.681946
Free energy at 298.15 K (Hartree): -419.720172
Heat capacity at 298.15 K (cal/mol K): 23.052
Atomization energy at 0 K (kcal/mol): -1418.146494658
Atomization energy at 298.15 K (kcal/mol): -1426.632298865
Atomization enthalpy at 298.15 K (kcal/mol): -1434.336226858
Atomization free energy at 298.15 K (kcal/mol): -1323.685682361