Molecule SMILES: CCC1CC11CC(=O)O1
Rotational constants A, B, C (GHz): 4.78495, 0.83579, 0.79448
Dipole moment mu (Debye): 4.2554
Isotropic polarizability alpha (Bohr^3): 77.01
HOMO energy (Hartree): -0.2689
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.2806
Electronic spatial extent r2 (Bohr^2): 1486.2559
Zero-point vibrational energy (Hartree): 0.158021
Internal energy at 0 K (Hartree): -423.044093
Internal energy at 298.15 K (Hartree): -423.035258
Enthalpy at 298.15 K (Hartree): -423.034314
Free energy at 298.15 K (Hartree): -423.078006
Heat capacity at 298.15 K (cal/mol K): 32.94
Atomization energy at 0 K (kcal/mol): -1872.9894907091
Atomization energy at 298.15 K (kcal/mol): -1884.3323433931
Atomization enthalpy at 298.15 K (kcal/mol): -1895.001251411
Atomization free energy at 298.15 K (kcal/mol): -1744.7592815771