Molecule SMILES: CC1=CC(C)(O)C2CC12
Rotational constants A, B, C (GHz): 2.57409, 1.41879, 1.18171
Dipole moment mu (Debye): 1.3496
Isotropic polarizability alpha (Bohr^3): 84.74
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.2432
Electronic spatial extent r2 (Bohr^2): 1170.1988
Zero-point vibrational energy (Hartree): 0.181312
Internal energy at 0 K (Hartree): -387.096499
Internal energy at 298.15 K (Hartree): -387.087347
Enthalpy at 298.15 K (Hartree): -387.086403
Free energy at 298.15 K (Hartree): -387.129605
Heat capacity at 298.15 K (cal/mol K): 35.975
Atomization energy at 0 K (kcal/mol): -2042.207960212
Atomization energy at 298.15 K (kcal/mol): -2055.1296255401
Atomization enthalpy at 298.15 K (kcal/mol): -2066.984525568
Atomization free energy at 298.15 K (kcal/mol): -1900.3564132171