Molecule SMILES: CC1C(O)C(=O)C11CC1
Rotational constants A, B, C (GHz): 2.34898, 1.53047, 1.11882
Dipole moment mu (Debye): 2.3472
Isotropic polarizability alpha (Bohr^3): 76.8
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.2121
Electronic spatial extent r2 (Bohr^2): 1141.282
Zero-point vibrational energy (Hartree): 0.15716
Internal energy at 0 K (Hartree): -423.019584
Internal energy at 298.15 K (Hartree): -423.010121
Enthalpy at 298.15 K (Hartree): -423.009177
Free energy at 298.15 K (Hartree): -423.054001
Heat capacity at 298.15 K (cal/mol K): 34.512
Atomization energy at 0 K (kcal/mol): -1857.6098726281
Atomization energy at 298.15 K (kcal/mol): -1868.55864966
Atomization enthalpy at 298.15 K (kcal/mol): -1879.2275576781
Atomization free energy at 298.15 K (kcal/mol): -1729.695928032