Molecule SMILES: CC(C=O)C(C)C(C)=O
Rotational constants A, B, C (GHz): 1.99887, 1.41729, 1.02931
Dipole moment mu (Debye): 3.0006
Isotropic polarizability alpha (Bohr^3): 79.25
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.026
HOMO-LUMO gap (Hartree): 0.2134
Electronic spatial extent r2 (Bohr^2): 1275.5205
Zero-point vibrational energy (Hartree): 0.1782
Internal energy at 0 K (Hartree): -424.267982
Internal energy at 298.15 K (Hartree): -424.257109
Enthalpy at 298.15 K (Hartree): -424.256165
Free energy at 298.15 K (Hartree): -424.304093
Heat capacity at 298.15 K (cal/mol K): 38.388
Atomization energy at 0 K (kcal/mol): -2013.1392332961
Atomization energy at 298.15 K (kcal/mol): -2024.9803281261
Atomization enthalpy at 298.15 K (kcal/mol): -2036.835228154
Atomization free energy at 298.15 K (kcal/mol): -1872.9173271741