Molecule SMILES: CC1CC11CCC(=O)O1
Rotational constants A, B, C (GHz): 3.75408, 1.09288, 0.98882
Dipole moment mu (Debye): 4.2997
Isotropic polarizability alpha (Bohr^3): 76.3
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.274
Electronic spatial extent r2 (Bohr^2): 1255.6968
Zero-point vibrational energy (Hartree): 0.159262
Internal energy at 0 K (Hartree): -423.068911
Internal energy at 298.15 K (Hartree): -423.060489
Enthalpy at 298.15 K (Hartree): -423.059545
Free energy at 298.15 K (Hartree): -423.102057
Heat capacity at 298.15 K (cal/mol K): 32.061
Atomization energy at 0 K (kcal/mol): -1888.5630090711
Atomization energy at 298.15 K (kcal/mol): -1900.1650229721
Atomization enthalpy at 298.15 K (kcal/mol): -1910.8339309901
Atomization free energy at 298.15 K (kcal/mol): -1759.8515005361