Molecule SMILES: OC12CC1OCC(=O)C2
Rotational constants A, B, C (GHz): 2.6607, 1.56875, 1.17468
Dipole moment mu (Debye): 2.7769
Isotropic polarizability alpha (Bohr^3): 68.1
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): -0.0189
HOMO-LUMO gap (Hartree): 0.2109
Electronic spatial extent r2 (Bohr^2): 1049.6965
Zero-point vibrational energy (Hartree): 0.135176
Internal energy at 0 K (Hartree): -458.958367
Internal energy at 298.15 K (Hartree): -458.950463
Enthalpy at 298.15 K (Hartree): -458.949519
Free energy at 298.15 K (Hartree): -458.990733
Heat capacity at 298.15 K (cal/mol K): 30.904
Atomization energy at 0 K (kcal/mol): -1682.8624213261
Atomization energy at 298.15 K (kcal/mol): -1693.011751892
Atomization enthalpy at 298.15 K (kcal/mol): -1702.4946679
Atomization free energy at 298.15 K (kcal/mol): -1566.776393871