Molecule SMILES: CC12CC1(O)C(=O)CC2
Rotational constants A, B, C (GHz): 2.37447, 1.72854, 1.23891
Dipole moment mu (Debye): 2.7053
Isotropic polarizability alpha (Bohr^3): 76.41
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.019
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1062.7909
Zero-point vibrational energy (Hartree): 0.15856
Internal energy at 0 K (Hartree): -423.055427
Internal energy at 298.15 K (Hartree): -423.046796
Enthalpy at 298.15 K (Hartree): -423.045852
Free energy at 298.15 K (Hartree): -423.088218
Heat capacity at 298.15 K (cal/mol K): 33.499
Atomization energy at 0 K (kcal/mol): -1880.1016777151
Atomization energy at 298.15 K (kcal/mol): -1891.572542235
Atomization enthalpy at 298.15 K (kcal/mol): -1902.2414502531
Atomization free energy at 298.15 K (kcal/mol): -1751.167403485