Molecule SMILES: COCC1COC(=O)O1
Rotational constants A, B, C (GHz): 4.43786, 0.86227, 0.80663
Dipole moment mu (Debye): 5.0037
Isotropic polarizability alpha (Bohr^3): 65.27
HOMO energy (Hartree): -0.279
LUMO energy (Hartree): 0.0411
HOMO-LUMO gap (Hartree): 0.3202
Electronic spatial extent r2 (Bohr^2): 1427.8168
Zero-point vibrational energy (Hartree): 0.135743
Internal energy at 0 K (Hartree): -496.137612
Internal energy at 298.15 K (Hartree): -496.128881
Enthalpy at 298.15 K (Hartree): -496.127937
Free energy at 298.15 K (Hartree): -496.172298
Heat capacity at 298.15 K (cal/mol K): 30.131
Atomization energy at 0 K (kcal/mol): -1658.6644192681
Atomization energy at 298.15 K (kcal/mol): -1668.294172382
Atomization enthalpy at 298.15 K (kcal/mol): -1677.7770883901
Atomization free energy at 298.15 K (kcal/mol): -1543.778189021