Molecule SMILES: CC(=O)COC(=O)C=O
Rotational constants A, B, C (GHz): 4.32617, 0.83805, 0.826
Dipole moment mu (Debye): 5.1372
Isotropic polarizability alpha (Bohr^3): 64.11
HOMO energy (Hartree): -0.2667
LUMO energy (Hartree): -0.0856
HOMO-LUMO gap (Hartree): 0.1811
Electronic spatial extent r2 (Bohr^2): 1413.0673
Zero-point vibrational energy (Hartree): 0.107984
Internal energy at 0 K (Hartree): -494.942795
Internal energy at 298.15 K (Hartree): -494.933056
Enthalpy at 298.15 K (Hartree): -494.932112
Free energy at 298.15 K (Hartree): -494.979347
Heat capacity at 298.15 K (cal/mol K): 32.117
Atomization energy at 0 K (kcal/mol): -1536.7576183291
Atomization energy at 298.15 K (kcal/mol): -1543.9777368831
Atomization enthalpy at 298.15 K (kcal/mol): -1552.2746608811
Atomization free energy at 298.15 K (kcal/mol): -1436.413281648