Molecule SMILES: CC(O)C1=CC(C)CC1
Rotational constants A, B, C (GHz): 3.35377, 0.88745, 0.84777
Dipole moment mu (Debye): 1.6196
Isotropic polarizability alpha (Bohr^3): 88.82
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 1527.2847
Zero-point vibrational energy (Hartree): 0.205052
Internal energy at 0 K (Hartree): -388.312683
Internal energy at 298.15 K (Hartree): -388.302572
Enthalpy at 298.15 K (Hartree): -388.301628
Free energy at 298.15 K (Hartree): -388.347915
Heat capacity at 298.15 K (cal/mol K): 37.798
Atomization energy at 0 K (kcal/mol): -2177.522745954
Atomization energy at 298.15 K (kcal/mol): -2191.619735639
Atomization enthalpy at 298.15 K (kcal/mol): -2204.660627677
Atomization free energy at 298.15 K (kcal/mol): -2023.634321321