Molecule SMILES: CC(=O)COC(=O)C
Rotational constants A, B, C (GHz): 4.50961, 1.20311, 1.1868
Dipole moment mu (Debye): 2.601
Isotropic polarizability alpha (Bohr^3): 61.96
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.2357
Electronic spatial extent r2 (Bohr^2): 1092.0758
Zero-point vibrational energy (Hartree): 0.126628
Internal energy at 0 K (Hartree): -420.935513
Internal energy at 298.15 K (Hartree): -420.926152
Enthalpy at 298.15 K (Hartree): -420.925208
Free energy at 298.15 K (Hartree): -420.971027
Heat capacity at 298.15 K (cal/mol K): 31.132
Atomization energy at 0 K (kcal/mol): -1572.3693815881
Atomization energy at 298.15 K (kcal/mol): -1580.715251288
Atomization enthalpy at 298.15 K (kcal/mol): -1589.6057988
Atomization free energy at 298.15 K (kcal/mol): -1467.38587087