Molecule SMILES: CCCC(C)CC(C)=O
Rotational constants A, B, C (GHz): 3.83551, 0.62127, 0.58785
Dipole moment mu (Debye): 2.4159
Isotropic polarizability alpha (Bohr^3): 90.37
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.008
HOMO-LUMO gap (Hartree): 0.2335
Electronic spatial extent r2 (Bohr^2): 2040.9386
Zero-point vibrational energy (Hartree): 0.225187
Internal energy at 0 K (Hartree): -389.530722
Internal energy at 298.15 K (Hartree): -389.518835
Enthalpy at 298.15 K (Hartree): -389.51789
Free energy at 298.15 K (Hartree): -389.569225
Heat capacity at 298.15 K (cal/mol K): 41.806
Atomization energy at 0 K (kcal/mol): -2314.0015608911
Atomization energy at 298.15 K (kcal/mol): -2328.7612000801
Atomization enthalpy at 298.15 K (kcal/mol): -2342.987456619
Atomization free energy at 298.15 K (kcal/mol): -2148.7947564251