Molecule SMILES: CC#CC(=O)C#CC#N
Rotational constants A, B, C (GHz): 3.02622, 0.6784, 0.55609
Dipole moment mu (Debye): 5.379
Isotropic polarizability alpha (Bohr^3): 89.18
HOMO energy (Hartree): -0.2875
LUMO energy (Hartree): -0.1149
HOMO-LUMO gap (Hartree): 0.1726
Electronic spatial extent r2 (Bohr^2): 1846.5507
Zero-point vibrational energy (Hartree): 0.075014
Internal energy at 0 K (Hartree): -398.316271
Internal energy at 298.15 K (Hartree): -398.306854
Enthalpy at 298.15 K (Hartree): -398.30591
Free energy at 298.15 K (Hartree): -398.353274
Heat capacity at 298.15 K (cal/mol K): 30.451
Atomization energy at 0 K (kcal/mol): -1405.374176472
Atomization energy at 298.15 K (kcal/mol): -1410.13194971
Atomization enthalpy at 298.15 K (kcal/mol): -1416.649885693
Atomization free energy at 298.15 K (kcal/mol): -1325.829253105