Molecule SMILES: CC(O)CC(=O)C(C)C
Rotational constants A, B, C (GHz): 3.24265, 0.82627, 0.72887
Dipole moment mu (Debye): 3.4449
Isotropic polarizability alpha (Bohr^3): 82.91
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 1673.9763
Zero-point vibrational energy (Hartree): 0.202508
Internal energy at 0 K (Hartree): -425.462338
Internal energy at 298.15 K (Hartree): -425.451196
Enthalpy at 298.15 K (Hartree): -425.450251
Free energy at 298.15 K (Hartree): -425.499407
Heat capacity at 298.15 K (cal/mol K): 40.241
Atomization energy at 0 K (kcal/mol): -2134.756752586
Atomization energy at 298.15 K (kcal/mol): -2148.206152983
Atomization enthalpy at 298.15 K (kcal/mol): -2161.246417512
Atomization free energy at 298.15 K (kcal/mol): -1981.7650383141