Molecule SMILES: CCC(=O)CCC#CC
Rotational constants A, B, C (GHz): 6.43889, 0.49961, 0.4703
Dipole moment mu (Debye): 2.5896
Isotropic polarizability alpha (Bohr^3): 89.1
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0105
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 2362.029
Zero-point vibrational energy (Hartree): 0.178368
Internal energy at 0 K (Hartree): -387.099982
Internal energy at 298.15 K (Hartree): -387.088305
Enthalpy at 298.15 K (Hartree): -387.087361
Free energy at 298.15 K (Hartree): -387.140692
Heat capacity at 298.15 K (cal/mol K): 38.705
Atomization energy at 0 K (kcal/mol): -2044.3935740591
Atomization energy at 298.15 K (kcal/mol): -2055.730779162
Atomization enthalpy at 298.15 K (kcal/mol): -2067.58567919
Atomization free energy at 298.15 K (kcal/mol): -1907.3136055