Molecule SMILES: O=COC1CC1OC=O
Rotational constants A, B, C (GHz): 2.37268, 1.12985, 0.82823
Dipole moment mu (Debye): 6.1896
Isotropic polarizability alpha (Bohr^3): 64.04
HOMO energy (Hartree): -0.282
LUMO energy (Hartree): -0.0134
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 1324.0289
Zero-point vibrational energy (Hartree): 0.109663
Internal energy at 0 K (Hartree): -494.909733
Internal energy at 298.15 K (Hartree): -494.900867
Enthalpy at 298.15 K (Hartree): -494.899922
Free energy at 298.15 K (Hartree): -494.944732
Heat capacity at 298.15 K (cal/mol K): 30.139
Atomization energy at 0 K (kcal/mol): -1516.0109157711
Atomization energy at 298.15 K (kcal/mol): -1523.7788496821
Atomization enthalpy at 298.15 K (kcal/mol): -1532.0751461711
Atomization free energy at 298.15 K (kcal/mol): -1414.692057613