Molecule SMILES: CCOC(=O)COC
Rotational constants A, B, C (GHz): 6.65945, 0.83937, 0.7596
Dipole moment mu (Debye): 2.7795
Isotropic polarizability alpha (Bohr^3): 66.66
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2806
Electronic spatial extent r2 (Bohr^2): 1515.3408
Zero-point vibrational energy (Hartree): 0.150634
Internal energy at 0 K (Hartree): -422.098045
Internal energy at 298.15 K (Hartree): -422.0882
Enthalpy at 298.15 K (Hartree): -422.087255
Free energy at 298.15 K (Hartree): -422.134447
Heat capacity at 298.15 K (cal/mol K): 32.413
Atomization energy at 0 K (kcal/mol): -1674.0170544621
Atomization energy at 298.15 K (kcal/mol): -1683.836315294
Atomization enthalpy at 298.15 K (kcal/mol): -1693.912227307
Atomization free energy at 298.15 K (kcal/mol): -1556.2198099641