Molecule SMILES: CCC(O)C(C)C(C)C
Rotational constants A, B, C (GHz): 2.67935, 0.86488, 0.79039
Dipole moment mu (Debye): 1.328
Isotropic polarizability alpha (Bohr^3): 92.38
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): 0.0713
HOMO-LUMO gap (Hartree): 0.331
Electronic spatial extent r2 (Bohr^2): 1676.6855
Zero-point vibrational energy (Hartree): 0.24935
Internal energy at 0 K (Hartree): -390.705709
Internal energy at 298.15 K (Hartree): -390.69367
Enthalpy at 298.15 K (Hartree): -390.692726
Free energy at 298.15 K (Hartree): -390.742776
Heat capacity at 298.15 K (cal/mol K): 44.623
Atomization energy at 0 K (kcal/mol): -2423.4648583601
Atomization energy at 298.15 K (kcal/mol): -2439.906221669
Atomization enthalpy at 298.15 K (kcal/mol): -2455.319097727
Atomization free energy at 298.15 K (kcal/mol): -2243.985989198