Molecule SMILES: C1CCOCCC(=O)C1
Rotational constants A, B, C (GHz): 2.00668, 1.70134, 1.18493
Dipole moment mu (Debye): 1.8101
Isotropic polarizability alpha (Bohr^3): 78.44
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0153
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 1134.3623
Zero-point vibrational energy (Hartree): 0.184298
Internal energy at 0 K (Hartree): -424.250096
Internal energy at 298.15 K (Hartree): -424.241669
Enthalpy at 298.15 K (Hartree): -424.240725
Free energy at 298.15 K (Hartree): -424.282999
Heat capacity at 298.15 K (cal/mol K): 32.803
Atomization energy at 0 K (kcal/mol): -2001.9156073221
Atomization energy at 298.15 K (kcal/mol): -2015.291589166
Atomization enthalpy at 298.15 K (kcal/mol): -2027.146489194
Atomization free energy at 298.15 K (kcal/mol): -1859.6806523281