Molecule SMILES: CC(=O)C12CC(C1)C2O
Rotational constants A, B, C (GHz): 2.56175, 1.53301, 1.14367
Dipole moment mu (Debye): 3.0228
Isotropic polarizability alpha (Bohr^3): 76.16
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 1115.7863
Zero-point vibrational energy (Hartree): 0.158289
Internal energy at 0 K (Hartree): -422.996324
Internal energy at 298.15 K (Hartree): -422.987623
Enthalpy at 298.15 K (Hartree): -422.986679
Free energy at 298.15 K (Hartree): -423.030298
Heat capacity at 298.15 K (cal/mol K): 32.801
Atomization energy at 0 K (kcal/mol): -1843.0140132881
Atomization energy at 298.15 K (kcal/mol): -1854.440952178
Atomization enthalpy at 298.15 K (kcal/mol): -1865.109860196
Atomization free energy at 298.15 K (kcal/mol): -1714.8220822051