Molecule SMILES: CC(O)C1(CCO1)C=O
Rotational constants A, B, C (GHz): 1.86107, 1.76701, 1.17001
Dipole moment mu (Debye): 1.8501
Isotropic polarizability alpha (Bohr^3): 71.44
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.036
HOMO-LUMO gap (Hartree): 0.2109
Electronic spatial extent r2 (Bohr^2): 1124.9984
Zero-point vibrational energy (Hartree): 0.156497
Internal energy at 0 K (Hartree): -460.152481
Internal energy at 298.15 K (Hartree): -460.142857
Enthalpy at 298.15 K (Hartree): -460.141913
Free energy at 298.15 K (Hartree): -460.187597
Heat capacity at 298.15 K (cal/mol K): 34.663
Atomization energy at 0 K (kcal/mol): -1804.3280834381
Atomization energy at 298.15 K (kcal/mol): -1815.1752040121
Atomization enthalpy at 298.15 K (kcal/mol): -1825.84411203
Atomization free energy at 298.15 K (kcal/mol): -1676.5967439611