Molecule SMILES: CC12OC3CC1CC23O
Rotational constants A, B, C (GHz): 2.16628, 1.99868, 1.75312
Dipole moment mu (Debye): 2.2547
Isotropic polarizability alpha (Bohr^3): 74.17
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.308
Electronic spatial extent r2 (Bohr^2): 932.222
Zero-point vibrational energy (Hartree): 0.159432
Internal energy at 0 K (Hartree): -422.991387
Internal energy at 298.15 K (Hartree): -422.983637
Enthalpy at 298.15 K (Hartree): -422.982692
Free energy at 298.15 K (Hartree): -423.022994
Heat capacity at 298.15 K (cal/mol K): 31.434
Atomization energy at 0 K (kcal/mol): -1839.916001355
Atomization energy at 298.15 K (kcal/mol): -1851.9397013041
Atomization enthalpy at 298.15 K (kcal/mol): -1862.607981813
Atomization free energy at 298.15 K (kcal/mol): -1710.238756469