Molecule SMILES: COCC1OCOC1=O
Rotational constants A, B, C (GHz): 3.3289, 1.00753, 0.80719
Dipole moment mu (Debye): 2.119
Isotropic polarizability alpha (Bohr^3): 65.79
HOMO energy (Hartree): -0.2657
LUMO energy (Hartree): -0.0015
HOMO-LUMO gap (Hartree): 0.2642
Electronic spatial extent r2 (Bohr^2): 1392.7424
Zero-point vibrational energy (Hartree): 0.135011
Internal energy at 0 K (Hartree): -496.118957
Internal energy at 298.15 K (Hartree): -496.110118
Enthalpy at 298.15 K (Hartree): -496.109174
Free energy at 298.15 K (Hartree): -496.153581
Heat capacity at 298.15 K (cal/mol K): 30.512
Atomization energy at 0 K (kcal/mol): -1646.9582388731
Atomization energy at 298.15 K (kcal/mol): -1656.520221015
Atomization enthalpy at 298.15 K (kcal/mol): -1666.003137023
Atomization free energy at 298.15 K (kcal/mol): -1532.033103068