Molecule SMILES: CC1=CCC(O)C(=O)C1
Rotational constants A, B, C (GHz): 2.34909, 1.41411, 1.10872
Dipole moment mu (Debye): 1.4959
Isotropic polarizability alpha (Bohr^3): 78.16
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 1178.0483
Zero-point vibrational energy (Hartree): 0.158602
Internal energy at 0 K (Hartree): -423.061809
Internal energy at 298.15 K (Hartree): -423.05284
Enthalpy at 298.15 K (Hartree): -423.051896
Free energy at 298.15 K (Hartree): -423.095558
Heat capacity at 298.15 K (cal/mol K): 33.676
Atomization energy at 0 K (kcal/mol): -1884.1064401531
Atomization energy at 298.15 K (kcal/mol): -1895.3652066311
Atomization enthalpy at 298.15 K (kcal/mol): -1906.034114649
Atomization free energy at 298.15 K (kcal/mol): -1755.773319545