Molecule SMILES: COCC(=O)COC
Rotational constants A, B, C (GHz): 7.35984, 0.78649, 0.72508
Dipole moment mu (Debye): 4.448
Isotropic polarizability alpha (Bohr^3): 67.19
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0121
HOMO-LUMO gap (Hartree): 0.2338
Electronic spatial extent r2 (Bohr^2): 1567.5617
Zero-point vibrational energy (Hartree): 0.149533
Internal energy at 0 K (Hartree): -422.054365
Internal energy at 298.15 K (Hartree): -422.044418
Enthalpy at 298.15 K (Hartree): -422.043474
Free energy at 298.15 K (Hartree): -422.090373
Heat capacity at 298.15 K (cal/mol K): 32.628
Atomization energy at 0 K (kcal/mol): -1646.6074613421
Atomization energy at 298.15 K (kcal/mol): -1656.362716256
Atomization enthalpy at 298.15 K (kcal/mol): -1666.439255778
Atomization free energy at 298.15 K (kcal/mol): -1528.5629782981