Molecule SMILES: CC12OC1C(O)C2=O
Rotational constants A, B, C (GHz): 3.33475, 2.02085, 1.44563
Dipole moment mu (Debye): 2.5216
Isotropic polarizability alpha (Bohr^3): 58.27
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0346
HOMO-LUMO gap (Hartree): 0.2035
Electronic spatial extent r2 (Bohr^2): 852.0818
Zero-point vibrational energy (Hartree): 0.104301
Internal energy at 0 K (Hartree): -419.643987
Internal energy at 298.15 K (Hartree): -419.636053
Enthalpy at 298.15 K (Hartree): -419.635109
Free energy at 298.15 K (Hartree): -419.676334
Heat capacity at 298.15 K (cal/mol K): 28.06
Atomization energy at 0 K (kcal/mol): -1389.776812768
Atomization energy at 298.15 K (kcal/mol): -1397.2410323231
Atomization enthalpy at 298.15 K (kcal/mol): -1404.945587825
Atomization free energy at 298.15 K (kcal/mol): -1296.1769428191