Molecule SMILES: C#CC(=O)CC#CC#N
Rotational constants A, B, C (GHz): 8.59709, 0.59265, 0.55631
Dipole moment mu (Debye): 6.9089
Isotropic polarizability alpha (Bohr^3): 81.47
HOMO energy (Hartree): -0.2878
LUMO energy (Hartree): -0.083
HOMO-LUMO gap (Hartree): 0.2048
Electronic spatial extent r2 (Bohr^2): 1800.8247
Zero-point vibrational energy (Hartree): 0.074485
Internal energy at 0 K (Hartree): -398.308192
Internal energy at 298.15 K (Hartree): -398.299146
Enthalpy at 298.15 K (Hartree): -398.298201
Free energy at 298.15 K (Hartree): -398.343374
Heat capacity at 298.15 K (cal/mol K): 30.595
Atomization energy at 0 K (kcal/mol): -1400.3045312611
Atomization energy at 298.15 K (kcal/mol): -1405.2951103381
Atomization enthalpy at 298.15 K (kcal/mol): -1411.812418812
Atomization free energy at 298.15 K (kcal/mol): -1319.616914005