Molecule SMILES: CC(=O)OCC1CCO1
Rotational constants A, B, C (GHz): 4.68348, 0.74168, 0.68464
Dipole moment mu (Debye): 2.022
Isotropic polarizability alpha (Bohr^3): 73.24
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.2695
Electronic spatial extent r2 (Bohr^2): 1666.6221
Zero-point vibrational energy (Hartree): 0.15731
Internal energy at 0 K (Hartree): -460.179659
Internal energy at 298.15 K (Hartree): -460.169886
Enthalpy at 298.15 K (Hartree): -460.168942
Free energy at 298.15 K (Hartree): -460.216843
Heat capacity at 298.15 K (cal/mol K): 33.092
Atomization energy at 0 K (kcal/mol): -1821.3825230401
Atomization energy at 298.15 K (kcal/mol): -1832.136144773
Atomization enthalpy at 298.15 K (kcal/mol): -1842.805052791
Atomization free energy at 298.15 K (kcal/mol): -1694.948872175