Molecule SMILES: CCC(CO)CC(C)=O
Rotational constants A, B, C (GHz): 1.86906, 1.01887, 0.75125
Dipole moment mu (Debye): 1.179
Isotropic polarizability alpha (Bohr^3): 82.54
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0075
HOMO-LUMO gap (Hartree): 0.2349
Electronic spatial extent r2 (Bohr^2): 1627.0102
Zero-point vibrational energy (Hartree): 0.202235
Internal energy at 0 K (Hartree): -425.452674
Internal energy at 298.15 K (Hartree): -425.441159
Enthalpy at 298.15 K (Hartree): -425.440215
Free energy at 298.15 K (Hartree): -425.490631
Heat capacity at 298.15 K (cal/mol K): 40.383
Atomization energy at 0 K (kcal/mol): -2128.6925056101
Atomization energy at 298.15 K (kcal/mol): -2141.9078451501
Atomization enthalpy at 298.15 K (kcal/mol): -2154.9487371881
Atomization free energy at 298.15 K (kcal/mol): -1976.25801933