Molecule SMILES: CC(CO)CCC(C)=O
Rotational constants A, B, C (GHz): 4.10648, 0.59848, 0.54878
Dipole moment mu (Debye): 1.2593
Isotropic polarizability alpha (Bohr^3): 83.14
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0077
HOMO-LUMO gap (Hartree): 0.2347
Electronic spatial extent r2 (Bohr^2): 2043.9591
Zero-point vibrational energy (Hartree): 0.201873
Internal energy at 0 K (Hartree): -425.451985
Internal energy at 298.15 K (Hartree): -425.440301
Enthalpy at 298.15 K (Hartree): -425.439357
Free energy at 298.15 K (Hartree): -425.490566
Heat capacity at 298.15 K (cal/mol K): 40.517
Atomization energy at 0 K (kcal/mol): -2128.2601519091
Atomization energy at 298.15 K (kcal/mol): -2141.369442428
Atomization enthalpy at 298.15 K (kcal/mol): -2154.410334466
Atomization free energy at 298.15 K (kcal/mol): -1976.217231245