Molecule SMILES: CC12COC1(CO)C2O
Rotational constants A, B, C (GHz): 2.25862, 1.53647, 1.1862
Dipole moment mu (Debye): 1.0155
Isotropic polarizability alpha (Bohr^3): 71.57
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0503
HOMO-LUMO gap (Hartree): 0.2763
Electronic spatial extent r2 (Bohr^2): 1118.0503
Zero-point vibrational energy (Hartree): 0.157681
Internal energy at 0 K (Hartree): -460.10937
Internal energy at 298.15 K (Hartree): -460.100211
Enthalpy at 298.15 K (Hartree): -460.099267
Free energy at 298.15 K (Hartree): -460.142986
Heat capacity at 298.15 K (cal/mol K): 34.546
Atomization energy at 0 K (kcal/mol): -1777.2755429391
Atomization energy at 298.15 K (kcal/mol): -1788.414455198
Atomization enthalpy at 298.15 K (kcal/mol): -1799.083363216
Atomization free energy at 298.15 K (kcal/mol): -1648.602939962