Molecule SMILES: OCC1CC(=O)C11CC1
Rotational constants A, B, C (GHz): 2.54024, 1.23774, 0.93594
Dipole moment mu (Debye): 1.3475
Isotropic polarizability alpha (Bohr^3): 77.03
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0235
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1269.563
Zero-point vibrational energy (Hartree): 0.157759
Internal energy at 0 K (Hartree): -423.017112
Internal energy at 298.15 K (Hartree): -423.007975
Enthalpy at 298.15 K (Hartree): -423.007031
Free energy at 298.15 K (Hartree): -423.051601
Heat capacity at 298.15 K (cal/mol K): 33.714
Atomization energy at 0 K (kcal/mol): -1856.0586703801
Atomization energy at 298.15 K (kcal/mol): -1867.212015346
Atomization enthalpy at 298.15 K (kcal/mol): -1877.880923364
Atomization free energy at 298.15 K (kcal/mol): -1728.1899064321