Molecule SMILES: CC12CC(O1)C(O)C2=O
Rotational constants A, B, C (GHz): 2.4963, 1.78087, 1.33755
Dipole moment mu (Debye): 3.2775
Isotropic polarizability alpha (Bohr^3): 67.88
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.195
Electronic spatial extent r2 (Bohr^2): 989.6964
Zero-point vibrational energy (Hartree): 0.135129
Internal energy at 0 K (Hartree): -458.954185
Internal energy at 298.15 K (Hartree): -458.946105
Enthalpy at 298.15 K (Hartree): -458.945161
Free energy at 298.15 K (Hartree): -458.986634
Heat capacity at 298.15 K (cal/mol K): 31.025
Atomization energy at 0 K (kcal/mol): -1680.2381786881
Atomization energy at 298.15 K (kcal/mol): -1690.27706767
Atomization enthalpy at 298.15 K (kcal/mol): -1699.759983678
Atomization free energy at 298.15 K (kcal/mol): -1564.20423448