Molecule SMILES: CCCC(C)CCC=O
Rotational constants A, B, C (GHz): 4.06281, 0.51899, 0.48053
Dipole moment mu (Debye): 2.9279
Isotropic polarizability alpha (Bohr^3): 91.7
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 2332.1372
Zero-point vibrational energy (Hartree): 0.225867
Internal energy at 0 K (Hartree): -389.515891
Internal energy at 298.15 K (Hartree): -389.504144
Enthalpy at 298.15 K (Hartree): -389.5032
Free energy at 298.15 K (Hartree): -389.554579
Heat capacity at 298.15 K (cal/mol K): 40.907
Atomization energy at 0 K (kcal/mol): -2304.6949749121
Atomization energy at 298.15 K (kcal/mol): -2319.5424653611
Atomization enthalpy at 298.15 K (kcal/mol): -2333.769349409
Atomization free energy at 298.15 K (kcal/mol): -2139.6042596111