Molecule SMILES: CCC(CO)C(=O)CC
Rotational constants A, B, C (GHz): 2.16539, 1.00766, 0.8149
Dipole moment mu (Debye): 2.2282
Isotropic polarizability alpha (Bohr^3): 82.67
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.0025
HOMO-LUMO gap (Hartree): 0.2314
Electronic spatial extent r2 (Bohr^2): 1567.424
Zero-point vibrational energy (Hartree): 0.202449
Internal energy at 0 K (Hartree): -425.451818
Internal energy at 298.15 K (Hartree): -425.440198
Enthalpy at 298.15 K (Hartree): -425.439254
Free energy at 298.15 K (Hartree): -425.489652
Heat capacity at 298.15 K (cal/mol K): 40.453
Atomization energy at 0 K (kcal/mol): -2128.1553579061
Atomization energy at 298.15 K (kcal/mol): -2141.304809001
Atomization enthalpy at 298.15 K (kcal/mol): -2154.3457010391
Atomization free energy at 298.15 K (kcal/mol): -1975.643688019