Molecule SMILES: OC1CC11CC(O1)C=O
Rotational constants A, B, C (GHz): 4.34945, 0.91665, 0.87971
Dipole moment mu (Debye): 2.5942
Isotropic polarizability alpha (Bohr^3): 69.74
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.0315
HOMO-LUMO gap (Hartree): 0.2041
Electronic spatial extent r2 (Bohr^2): 1328.0018
Zero-point vibrational energy (Hartree): 0.132896
Internal energy at 0 K (Hartree): -458.922257
Internal energy at 298.15 K (Hartree): -458.913369
Enthalpy at 298.15 K (Hartree): -458.912425
Free energy at 298.15 K (Hartree): -458.956944
Heat capacity at 298.15 K (cal/mol K): 32.09
Atomization energy at 0 K (kcal/mol): -1660.2030713361
Atomization energy at 298.15 K (kcal/mol): -1669.734933046
Atomization enthalpy at 298.15 K (kcal/mol): -1679.217849054
Atomization free energy at 298.15 K (kcal/mol): -1545.5734922701