Molecule SMILES: CC12CC(O1)C(=O)C2=O
Rotational constants A, B, C (GHz): 2.6809, 1.79818, 1.28759
Dipole moment mu (Debye): 4.3085
Isotropic polarizability alpha (Bohr^3): 66.01
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): -0.0846
HOMO-LUMO gap (Hartree): 0.1418
Electronic spatial extent r2 (Bohr^2): 966.6954
Zero-point vibrational energy (Hartree): 0.111316
Internal energy at 0 K (Hartree): -457.760871
Internal energy at 298.15 K (Hartree): -457.753138
Enthalpy at 298.15 K (Hartree): -457.752194
Free energy at 298.15 K (Hartree): -457.793066
Heat capacity at 298.15 K (cal/mol K): 28.987
Atomization energy at 0 K (kcal/mol): -1559.2745237761
Atomization energy at 298.15 K (kcal/mol): -1567.754052893
Atomization enthalpy at 298.15 K (kcal/mol): -1576.050976891
Atomization free energy at 298.15 K (kcal/mol): -1456.452154054