Molecule SMILES: O=CC1C2OC(=O)C12
Rotational constants A, B, C (GHz): 4.30701, 1.54564, 1.38419
Dipole moment mu (Debye): 3.7322
Isotropic polarizability alpha (Bohr^3): 55.55
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): -0.0483
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 863.2066
Zero-point vibrational energy (Hartree): 0.08267
Internal energy at 0 K (Hartree): -418.471563
Internal energy at 298.15 K (Hartree): -418.464955
Enthalpy at 298.15 K (Hartree): -418.464011
Free energy at 298.15 K (Hartree): -418.502884
Heat capacity at 298.15 K (cal/mol K): 23.703
Atomization energy at 0 K (kcal/mol): -1281.9218208661
Atomization energy at 298.15 K (kcal/mol): -1288.441011867
Atomization enthalpy at 298.15 K (kcal/mol): -1294.959575359
Atomization free energy at 298.15 K (kcal/mol): -1201.0490884551