Molecule SMILES: O=CC(=O)C12CC(C1)O2
Rotational constants A, B, C (GHz): 2.8397, 1.49339, 1.15412
Dipole moment mu (Debye): 1.9798
Isotropic polarizability alpha (Bohr^3): 66.63
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): -0.104
HOMO-LUMO gap (Hartree): 0.1484
Electronic spatial extent r2 (Bohr^2): 1046.2426
Zero-point vibrational energy (Hartree): 0.11022
Internal energy at 0 K (Hartree): -457.69683
Internal energy at 298.15 K (Hartree): -457.688849
Enthalpy at 298.15 K (Hartree): -457.687905
Free energy at 298.15 K (Hartree): -457.730287
Heat capacity at 298.15 K (cal/mol K): 28.721
Atomization energy at 0 K (kcal/mol): -1519.0882199071
Atomization energy at 298.15 K (kcal/mol): -1527.412126792
Atomization enthalpy at 298.15 K (kcal/mol): -1535.70905079
Atomization free energy at 298.15 K (kcal/mol): -1417.057766543