Molecule SMILES: CC(CO)C(O)C(C)=O
Rotational constants A, B, C (GHz): 2.77593, 0.9366, 0.85411
Dipole moment mu (Debye): 1.6843
Isotropic polarizability alpha (Bohr^3): 75.14
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): -0.0288
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 1445.8906
Zero-point vibrational energy (Hartree): 0.178738
Internal energy at 0 K (Hartree): -461.381636
Internal energy at 298.15 K (Hartree): -461.370555
Enthalpy at 298.15 K (Hartree): -461.369611
Free energy at 298.15 K (Hartree): -461.418235
Heat capacity at 298.15 K (cal/mol K): 39.273
Atomization energy at 0 K (kcal/mol): -1947.7822884191
Atomization energy at 298.15 K (kcal/mol): -1959.492233868
Atomization enthalpy at 298.15 K (kcal/mol): -1971.347133896
Atomization free energy at 298.15 K (kcal/mol): -1807.6105830171