Molecule SMILES: CC(CC(C)=O)OC=O
Rotational constants A, B, C (GHz): 2.00337, 1.16744, 0.83229
Dipole moment mu (Debye): 5.2948
Isotropic polarizability alpha (Bohr^3): 73.66
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): -0.0253
HOMO-LUMO gap (Hartree): 0.2337
Electronic spatial extent r2 (Bohr^2): 1429.9879
Zero-point vibrational energy (Hartree): 0.154808
Internal energy at 0 K (Hartree): -460.215985
Internal energy at 298.15 K (Hartree): -460.205409
Enthalpy at 298.15 K (Hartree): -460.204465
Free energy at 298.15 K (Hartree): -460.252975
Heat capacity at 298.15 K (cal/mol K): 36.157
Atomization energy at 0 K (kcal/mol): -1844.1774149741
Atomization energy at 298.15 K (kcal/mol): -1854.42714698
Atomization enthalpy at 298.15 K (kcal/mol): -1865.0960549981
Atomization free energy at 298.15 K (kcal/mol): -1717.6220273631