Molecule SMILES: CC(=O)CC(=O)OC
Rotational constants A, B, C (GHz): 4.30709, 1.17384, 1.02492
Dipole moment mu (Debye): 2.2976
Isotropic polarizability alpha (Bohr^3): 62.99
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.2277
Electronic spatial extent r2 (Bohr^2): 1158.9058
Zero-point vibrational energy (Hartree): 0.127402
Internal energy at 0 K (Hartree): -420.931432
Internal energy at 298.15 K (Hartree): -420.922178
Enthalpy at 298.15 K (Hartree): -420.921234
Free energy at 298.15 K (Hartree): -420.966972
Heat capacity at 298.15 K (cal/mol K): 30.856
Atomization energy at 0 K (kcal/mol): -1569.808517359
Atomization energy at 298.15 K (kcal/mol): -1578.221530522
Atomization enthalpy at 298.15 K (kcal/mol): -1587.1120780341
Atomization free energy at 298.15 K (kcal/mol): -1464.841321875