Molecule SMILES: CCOCC(=O)OCC
Rotational constants A, B, C (GHz): 6.30347, 0.56548, 0.52747
Dipole moment mu (Debye): 2.6101
Isotropic polarizability alpha (Bohr^3): 78.19
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2789
Electronic spatial extent r2 (Bohr^2): 2152.7517
Zero-point vibrational energy (Hartree): 0.178884
Internal energy at 0 K (Hartree): -461.392086
Internal energy at 298.15 K (Hartree): -461.380918
Enthalpy at 298.15 K (Hartree): -461.379973
Free energy at 298.15 K (Hartree): -461.430401
Heat capacity at 298.15 K (cal/mol K): 37.39
Atomization energy at 0 K (kcal/mol): -1954.3397574691
Atomization energy at 298.15 K (kcal/mol): -1965.9951096351
Atomization enthalpy at 298.15 K (kcal/mol): -1977.8493821541
Atomization free energy at 298.15 K (kcal/mol): -1815.244857511