Molecule SMILES: CC(CO)C(C)C(C)=O
Rotational constants A, B, C (GHz): 2.14633, 1.09162, 0.85136
Dipole moment mu (Debye): 2.2301
Isotropic polarizability alpha (Bohr^3): 82.04
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0135
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 1475.3634
Zero-point vibrational energy (Hartree): 0.202159
Internal energy at 0 K (Hartree): -425.450723
Internal energy at 298.15 K (Hartree): -425.439264
Enthalpy at 298.15 K (Hartree): -425.43832
Free energy at 298.15 K (Hartree): -425.48767
Heat capacity at 298.15 K (cal/mol K): 40.952
Atomization energy at 0 K (kcal/mol): -2127.4682355511
Atomization energy at 298.15 K (kcal/mol): -2140.718715595
Atomization enthalpy at 298.15 K (kcal/mol): -2153.759607633
Atomization free energy at 298.15 K (kcal/mol): -1974.399965181