Molecule SMILES: CC1(O)CC(=O)C11CC1
Rotational constants A, B, C (GHz): 2.1518, 1.62734, 1.25565
Dipole moment mu (Debye): 3.3548
Isotropic polarizability alpha (Bohr^3): 76.93
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 1092.0664
Zero-point vibrational energy (Hartree): 0.156639
Internal energy at 0 K (Hartree): -423.026798
Internal energy at 298.15 K (Hartree): -423.017671
Enthalpy at 298.15 K (Hartree): -423.016727
Free energy at 298.15 K (Hartree): -423.060438
Heat capacity at 298.15 K (cal/mol K): 34.913
Atomization energy at 0 K (kcal/mol): -1862.136722554
Atomization energy at 298.15 K (kcal/mol): -1873.2963426101
Atomization enthalpy at 298.15 K (kcal/mol): -1883.965250628
Atomization free energy at 298.15 K (kcal/mol): -1733.7352034651