Molecule SMILES: CCC12CC(=O)C1(C)O2
Rotational constants A, B, C (GHz): 2.88051, 1.24609, 1.00163
Dipole moment mu (Debye): 3.1762
Isotropic polarizability alpha (Bohr^3): 77.1
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1244.9252
Zero-point vibrational energy (Hartree): 0.156163
Internal energy at 0 K (Hartree): -423.022401
Internal energy at 298.15 K (Hartree): -423.012914
Enthalpy at 298.15 K (Hartree): -423.01197
Free energy at 298.15 K (Hartree): -423.056918
Heat capacity at 298.15 K (cal/mol K): 34.589
Atomization energy at 0 K (kcal/mol): -1859.3775654811
Atomization energy at 298.15 K (kcal/mol): -1870.3112822971
Atomization enthalpy at 298.15 K (kcal/mol): -1880.9801903151
Atomization free energy at 298.15 K (kcal/mol): -1731.5263717851