Molecule SMILES: CCOC(=O)COC=O
Rotational constants A, B, C (GHz): 6.33944, 0.65338, 0.60838
Dipole moment mu (Debye): 5.7611
Isotropic polarizability alpha (Bohr^3): 67.75
HOMO energy (Hartree): -0.2767
LUMO energy (Hartree): -0.0091
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 1785.4423
Zero-point vibrational energy (Hartree): 0.132881
Internal energy at 0 K (Hartree): -496.152768
Internal energy at 298.15 K (Hartree): -496.142795
Enthalpy at 298.15 K (Hartree): -496.141851
Free energy at 298.15 K (Hartree): -496.189605
Heat capacity at 298.15 K (cal/mol K): 33.19
Atomization energy at 0 K (kcal/mol): -1668.1749456721
Atomization energy at 298.15 K (kcal/mol): -1677.025332608
Atomization enthalpy at 298.15 K (kcal/mol): -1686.508248616
Atomization free energy at 298.15 K (kcal/mol): -1554.638487284