Molecule SMILES: CC(=O)C12CC1(C)CO2
Rotational constants A, B, C (GHz): 2.44892, 1.51915, 1.19137
Dipole moment mu (Debye): 2.2226
Isotropic polarizability alpha (Bohr^3): 77.49
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 1121.7436
Zero-point vibrational energy (Hartree): 0.156542
Internal energy at 0 K (Hartree): -423.014644
Internal energy at 298.15 K (Hartree): -423.005363
Enthalpy at 298.15 K (Hartree): -423.004419
Free energy at 298.15 K (Hartree): -423.048833
Heat capacity at 298.15 K (cal/mol K): 34.099
Atomization energy at 0 K (kcal/mol): -1854.509978168
Atomization energy at 298.15 K (kcal/mol): -1865.572961838
Atomization enthalpy at 298.15 K (kcal/mol): -1876.241869856
Atomization free energy at 298.15 K (kcal/mol): -1726.45296152