Molecule SMILES: CCC(=O)C12CCC1O2
Rotational constants A, B, C (GHz): 3.74125, 1.0766, 0.91793
Dipole moment mu (Debye): 2.0541
Isotropic polarizability alpha (Bohr^3): 77.07
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.026
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1322.2903
Zero-point vibrational energy (Hartree): 0.157172
Internal energy at 0 K (Hartree): -423.014571
Internal energy at 298.15 K (Hartree): -423.005503
Enthalpy at 298.15 K (Hartree): -423.004559
Free energy at 298.15 K (Hartree): -423.049066
Heat capacity at 298.15 K (cal/mol K): 33.117
Atomization energy at 0 K (kcal/mol): -1854.4641700111
Atomization energy at 298.15 K (kcal/mol): -1865.660813098
Atomization enthalpy at 298.15 K (kcal/mol): -1876.329721116
Atomization free energy at 298.15 K (kcal/mol): -1726.599171117