Molecule SMILES: OC1C(CC11CO1)C=O
Rotational constants A, B, C (GHz): 3.11331, 1.15615, 0.98122
Dipole moment mu (Debye): 2.4671
Isotropic polarizability alpha (Bohr^3): 69.9
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 1207.4103
Zero-point vibrational energy (Hartree): 0.133389
Internal energy at 0 K (Hartree): -458.931171
Internal energy at 298.15 K (Hartree): -458.922285
Enthalpy at 298.15 K (Hartree): -458.921341
Free energy at 298.15 K (Hartree): -458.965604
Heat capacity at 298.15 K (cal/mol K): 31.94
Atomization energy at 0 K (kcal/mol): -1665.7966865621
Atomization energy at 298.15 K (kcal/mol): -1675.32980329
Atomization enthalpy at 298.15 K (kcal/mol): -1684.812719298
Atomization free energy at 298.15 K (kcal/mol): -1551.0077202101