Molecule SMILES: CCC1=CC(C)C(=O)C1
Rotational constants A, B, C (GHz): 3.17852, 1.01559, 0.82462
Dipole moment mu (Debye): 2.7663
Isotropic polarizability alpha (Bohr^3): 86.06
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.014
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1461.2212
Zero-point vibrational energy (Hartree): 0.181228
Internal energy at 0 K (Hartree): -387.138297
Internal energy at 298.15 K (Hartree): -387.12864
Enthalpy at 298.15 K (Hartree): -387.127696
Free energy at 298.15 K (Hartree): -387.173385
Heat capacity at 298.15 K (cal/mol K): 35.455
Atomization energy at 0 K (kcal/mol): -2068.4365813941
Atomization energy at 298.15 K (kcal/mol): -2081.0413546771
Atomization enthalpy at 298.15 K (kcal/mol): -2092.896254705
Atomization free energy at 298.15 K (kcal/mol): -1927.8287572371