Molecule SMILES: CC1C2CC(CO)C12
Rotational constants A, B, C (GHz): 3.46939, 1.46698, 1.28331
Dipole moment mu (Debye): 1.2194
Isotropic polarizability alpha (Bohr^3): 74.81
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3246
Electronic spatial extent r2 (Bohr^2): 1040.0882
Zero-point vibrational energy (Hartree): 0.177226
Internal energy at 0 K (Hartree): -348.966325
Internal energy at 298.15 K (Hartree): -348.957958
Enthalpy at 298.15 K (Hartree): -348.957014
Free energy at 298.15 K (Hartree): -348.999028
Heat capacity at 298.15 K (cal/mol K): 31.69
Atomization energy at 0 K (kcal/mol): -1864.370654594
Atomization energy at 298.15 K (kcal/mol): -1876.8957342341
Atomization enthalpy at 298.15 K (kcal/mol): -1888.158265766
Atomization free energy at 298.15 K (kcal/mol): -1731.3933398771