Molecule SMILES: CC1C(O)C2CC(=O)C12
Rotational constants A, B, C (GHz): 2.49912, 1.52635, 1.24886
Dipole moment mu (Debye): 1.5384
Isotropic polarizability alpha (Bohr^3): 74.55
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1070.0996
Zero-point vibrational energy (Hartree): 0.158125
Internal energy at 0 K (Hartree): -423.017021
Internal energy at 298.15 K (Hartree): -423.008292
Enthalpy at 298.15 K (Hartree): -423.007348
Free energy at 298.15 K (Hartree): -423.050698
Heat capacity at 298.15 K (cal/mol K): 33.089
Atomization energy at 0 K (kcal/mol): -1856.0015670611
Atomization energy at 298.15 K (kcal/mol): -1867.410935699
Atomization enthalpy at 298.15 K (kcal/mol): -1878.079843717
Atomization free energy at 298.15 K (kcal/mol): -1727.623265805