Molecule SMILES: CC(=O)C1C2CC1(C)O2
Rotational constants A, B, C (GHz): 2.70648, 1.33403, 1.12796
Dipole moment mu (Debye): 2.0996
Isotropic polarizability alpha (Bohr^3): 76.33
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.2089
Electronic spatial extent r2 (Bohr^2): 1163.5909
Zero-point vibrational energy (Hartree): 0.156471
Internal energy at 0 K (Hartree): -422.982732
Internal energy at 298.15 K (Hartree): -422.973689
Enthalpy at 298.15 K (Hartree): -422.972745
Free energy at 298.15 K (Hartree): -423.017006
Heat capacity at 298.15 K (cal/mol K): 33.591
Atomization energy at 0 K (kcal/mol): -1834.4849109601
Atomization energy at 298.15 K (kcal/mol): -1845.6972417721
Atomization enthalpy at 298.15 K (kcal/mol): -1856.36614979
Atomization free energy at 298.15 K (kcal/mol): -1706.481232577