Molecule SMILES: CC1(C)C(O)C=CC1=O
Rotational constants A, B, C (GHz): 2.25631, 1.6846, 1.23981
Dipole moment mu (Debye): 3.8505
Isotropic polarizability alpha (Bohr^3): 77.24
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0487
HOMO-LUMO gap (Hartree): 0.1887
Electronic spatial extent r2 (Bohr^2): 1073.2131
Zero-point vibrational energy (Hartree): 0.15782
Internal energy at 0 K (Hartree): -423.061742
Internal energy at 298.15 K (Hartree): -423.052506
Enthalpy at 298.15 K (Hartree): -423.051562
Free energy at 298.15 K (Hartree): -423.095384
Heat capacity at 298.15 K (cal/mol K): 34.824
Atomization energy at 0 K (kcal/mol): -1884.0643970501
Atomization energy at 298.15 K (kcal/mol): -1895.155618625
Atomization enthalpy at 298.15 K (kcal/mol): -1905.824526643
Atomization free energy at 298.15 K (kcal/mol): -1755.6641329791