Molecule SMILES: COC1CC11CC(=O)C1
Rotational constants A, B, C (GHz): 2.95535, 1.07996, 0.92014
Dipole moment mu (Debye): 2.3266
Isotropic polarizability alpha (Bohr^3): 77.18
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1312.456
Zero-point vibrational energy (Hartree): 0.156476
Internal energy at 0 K (Hartree): -423.00328
Internal energy at 298.15 K (Hartree): -422.994176
Enthalpy at 298.15 K (Hartree): -422.993232
Free energy at 298.15 K (Hartree): -423.037981
Heat capacity at 298.15 K (cal/mol K): 33.555
Atomization energy at 0 K (kcal/mol): -1847.3789658921
Atomization energy at 298.15 K (kcal/mol): -1858.553018655
Atomization enthalpy at 298.15 K (kcal/mol): -1869.221926673
Atomization free energy at 298.15 K (kcal/mol): -1719.643233852