Molecule SMILES: CC(=O)C12CC3C(O1)C23
Rotational constants A, B, C (GHz): 3.39934, 1.47844, 1.23576
Dipole moment mu (Debye): 2.1281
Isotropic polarizability alpha (Bohr^3): 71.83
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.2121
Electronic spatial extent r2 (Bohr^2): 1029.9461
Zero-point vibrational energy (Hartree): 0.134316
Internal energy at 0 K (Hartree): -421.774797
Internal energy at 298.15 K (Hartree): -421.766915
Enthalpy at 298.15 K (Hartree): -421.765971
Free energy at 298.15 K (Hartree): -421.808096
Heat capacity at 298.15 K (cal/mol K): 29.86
Atomization energy at 0 K (kcal/mol): -1704.346446959
Atomization energy at 298.15 K (kcal/mol): -1714.5102102321
Atomization enthalpy at 298.15 K (kcal/mol): -1723.99312624
Atomization free energy at 298.15 K (kcal/mol): -1589.1019090731