Molecule SMILES: CC(C)C1=CC(=O)CC1
Rotational constants A, B, C (GHz): 3.49824, 0.91941, 0.87428
Dipole moment mu (Debye): 4.2309
Isotropic polarizability alpha (Bohr^3): 87.54
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): -0.0355
HOMO-LUMO gap (Hartree): 0.1939
Electronic spatial extent r2 (Bohr^2): 1441.916
Zero-point vibrational energy (Hartree): 0.182018
Internal energy at 0 K (Hartree): -387.145158
Internal energy at 298.15 K (Hartree): -387.135623
Enthalpy at 298.15 K (Hartree): -387.134679
Free energy at 298.15 K (Hartree): -387.180347
Heat capacity at 298.15 K (cal/mol K): 35.076
Atomization energy at 0 K (kcal/mol): -2072.741920643
Atomization energy at 298.15 K (kcal/mol): -2085.4232500241
Atomization enthalpy at 298.15 K (kcal/mol): -2097.278150052
Atomization free energy at 298.15 K (kcal/mol): -1932.1974748951