Molecule SMILES: CCCC(=O)CCC
Rotational constants A, B, C (GHz): 6.63774, 0.72193, 0.66705
Dipole moment mu (Debye): 2.3505
Isotropic polarizability alpha (Bohr^3): 79.61
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0054
HOMO-LUMO gap (Hartree): 0.2343
Electronic spatial extent r2 (Bohr^2): 1771.776
Zero-point vibrational energy (Hartree): 0.197375
Internal energy at 0 K (Hartree): -350.243428
Internal energy at 298.15 K (Hartree): -350.232881
Enthalpy at 298.15 K (Hartree): -350.231937
Free energy at 298.15 K (Hartree): -350.280524
Heat capacity at 298.15 K (cal/mol K): 36.263
Atomization energy at 0 K (kcal/mol): -2037.912661107
Atomization energy at 298.15 K (kcal/mol): -2050.8468766151
Atomization enthalpy at 298.15 K (kcal/mol): -2063.295400157
Atomization free energy at 298.15 K (kcal/mol): -1894.3210316551