Molecule SMILES: CC12CC3(O)CC1C3O2
Rotational constants A, B, C (GHz): 3.2144, 1.48794, 1.45792
Dipole moment mu (Debye): 1.0053
Isotropic polarizability alpha (Bohr^3): 74.19
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): 0.0768
HOMO-LUMO gap (Hartree): 0.3004
Electronic spatial extent r2 (Bohr^2): 996.6721
Zero-point vibrational energy (Hartree): 0.159365
Internal energy at 0 K (Hartree): -422.992367
Internal energy at 298.15 K (Hartree): -422.984796
Enthalpy at 298.15 K (Hartree): -422.983852
Free energy at 298.15 K (Hartree): -423.023699
Heat capacity at 298.15 K (cal/mol K): 31.413
Atomization energy at 0 K (kcal/mol): -1840.5309601751
Atomization energy at 298.15 K (kcal/mol): -1852.6669842351
Atomization enthalpy at 298.15 K (kcal/mol): -1863.3358922531
Atomization free energy at 298.15 K (kcal/mol): -1710.6811503141