Molecule SMILES: CC12C3COC1C(O)C23
Rotational constants A, B, C (GHz): 2.2432, 1.833, 1.39876
Dipole moment mu (Debye): 0.498
Isotropic polarizability alpha (Bohr^3): 74.51
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0768
HOMO-LUMO gap (Hartree): 0.304
Electronic spatial extent r2 (Bohr^2): 1014.3975
Zero-point vibrational energy (Hartree): 0.159934
Internal energy at 0 K (Hartree): -422.996051
Internal energy at 298.15 K (Hartree): -422.988122
Enthalpy at 298.15 K (Hartree): -422.987177
Free energy at 298.15 K (Hartree): -423.02809
Heat capacity at 298.15 K (cal/mol K): 31.27
Atomization energy at 0 K (kcal/mol): -1842.8427033311
Atomization energy at 298.15 K (kcal/mol): -1854.754079169
Atomization enthalpy at 298.15 K (kcal/mol): -1865.422359678
Atomization free energy at 298.15 K (kcal/mol): -1713.4365423331