Molecule SMILES: OCC1CC(=O)C2CC12
Rotational constants A, B, C (GHz): 2.91059, 1.21136, 0.93883
Dipole moment mu (Debye): 4.3601
Isotropic polarizability alpha (Bohr^3): 75.37
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): -0.0071
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1247.0066
Zero-point vibrational energy (Hartree): 0.159837
Internal energy at 0 K (Hartree): -423.041816
Internal energy at 298.15 K (Hartree): -423.033425
Enthalpy at 298.15 K (Hartree): -423.03248
Free energy at 298.15 K (Hartree): -423.075008
Heat capacity at 298.15 K (cal/mol K): 32.076
Atomization energy at 0 K (kcal/mol): -1871.560652716
Atomization energy at 298.15 K (kcal/mol): -1883.1821193961
Atomization enthalpy at 298.15 K (kcal/mol): -1893.850399905
Atomization free energy at 298.15 K (kcal/mol): -1742.8780095951