Molecule SMILES: CC12OC1C(C)(C)C2=O
Rotational constants A, B, C (GHz): 2.4544, 1.49663, 1.27097
Dipole moment mu (Debye): 2.705
Isotropic polarizability alpha (Bohr^3): 76.07
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.2106
Electronic spatial extent r2 (Bohr^2): 1109.1078
Zero-point vibrational energy (Hartree): 0.15569
Internal energy at 0 K (Hartree): -423.018825
Internal energy at 298.15 K (Hartree): -423.009255
Enthalpy at 298.15 K (Hartree): -423.008311
Free energy at 298.15 K (Hartree): -423.052667
Heat capacity at 298.15 K (cal/mol K): 35.308
Atomization energy at 0 K (kcal/mol): -1857.1335932971
Atomization energy at 298.15 K (kcal/mol): -1868.0152268661
Atomization enthalpy at 298.15 K (kcal/mol): -1878.684134884
Atomization free energy at 298.15 K (kcal/mol): -1728.858831026