Molecule SMILES: CC12CC1C(CO)C2
Rotational constants A, B, C (GHz): 4.96298, 1.23518, 1.11797
Dipole moment mu (Debye): 1.1143
Isotropic polarizability alpha (Bohr^3): 75.44
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.3223
Electronic spatial extent r2 (Bohr^2): 1126.6964
Zero-point vibrational energy (Hartree): 0.176752
Internal energy at 0 K (Hartree): -348.974373
Internal energy at 298.15 K (Hartree): -348.965918
Enthalpy at 298.15 K (Hartree): -348.964974
Free energy at 298.15 K (Hartree): -349.00702
Heat capacity at 298.15 K (cal/mol K): 32.088
Atomization energy at 0 K (kcal/mol): -1869.4208470261
Atomization energy at 298.15 K (kcal/mol): -1881.8907058741
Atomization enthalpy at 298.15 K (kcal/mol): -1893.153237406
Atomization free energy at 298.15 K (kcal/mol): -1736.4083918051