Molecule SMILES: CCOC1CCC(=O)C1
Rotational constants A, B, C (GHz): 4.18742, 0.7963, 0.69878
Dipole moment mu (Debye): 2.5009
Isotropic polarizability alpha (Bohr^3): 80.09
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0163
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1639.8301
Zero-point vibrational energy (Hartree): 0.181391
Internal energy at 0 K (Hartree): -424.259921
Internal energy at 298.15 K (Hartree): -424.250432
Enthalpy at 298.15 K (Hartree): -424.249487
Free energy at 298.15 K (Hartree): -424.295149
Heat capacity at 298.15 K (cal/mol K): 34.644
Atomization energy at 0 K (kcal/mol): -2008.0808832471
Atomization energy at 298.15 K (kcal/mol): -2020.7904505331
Atomization enthalpy at 298.15 K (kcal/mol): -2032.644723052
Atomization free energy at 298.15 K (kcal/mol): -1867.304886678