Molecule SMILES: COCC1COC1
Rotational constants A, B, C (GHz): 7.60321, 1.33907, 1.24869
Dipole moment mu (Debye): 2.0907
Isotropic polarizability alpha (Bohr^3): 61.01
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0828
HOMO-LUMO gap (Hartree): 0.3267
Electronic spatial extent r2 (Bohr^2): 979.4096
Zero-point vibrational energy (Hartree): 0.147771
Internal energy at 0 K (Hartree): -346.815715
Internal energy at 298.15 K (Hartree): -346.80792
Enthalpy at 298.15 K (Hartree): -346.806976
Free energy at 298.15 K (Hartree): -346.848672
Heat capacity at 298.15 K (cal/mol K): 26.379
Atomization energy at 0 K (kcal/mol): -1537.3763422031
Atomization energy at 298.15 K (kcal/mol): -1547.593443741
Atomization enthalpy at 298.15 K (kcal/mol): -1557.077614767
Atomization free energy at 298.15 K (kcal/mol): -1426.800471277