Molecule SMILES: CCC(C)(O)CC(C)=O
Rotational constants A, B, C (GHz): 3.09609, 0.93002, 0.86528
Dipole moment mu (Debye): 3.3167
Isotropic polarizability alpha (Bohr^3): 82.5
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0097
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 1482.2096
Zero-point vibrational energy (Hartree): 0.20148
Internal energy at 0 K (Hartree): -425.458293
Internal energy at 298.15 K (Hartree): -425.446945
Enthalpy at 298.15 K (Hartree): -425.446001
Free energy at 298.15 K (Hartree): -425.495096
Heat capacity at 298.15 K (cal/mol K): 41.394
Atomization energy at 0 K (kcal/mol): -2132.2184786811
Atomization energy at 298.15 K (kcal/mol): -2145.5386122241
Atomization enthalpy at 298.15 K (kcal/mol): -2158.5795042621
Atomization free energy at 298.15 K (kcal/mol): -1979.059847015