Molecule SMILES: CC(CC#N)C#CC#N
Rotational constants A, B, C (GHz): 5.74647, 0.59614, 0.55229
Dipole moment mu (Debye): 1.3913
Isotropic polarizability alpha (Bohr^3): 84.97
HOMO energy (Hartree): -0.3001
LUMO energy (Hartree): -0.0549
HOMO-LUMO gap (Hartree): 0.2452
Electronic spatial extent r2 (Bohr^2): 1848.8718
Zero-point vibrational energy (Hartree): 0.111661
Internal energy at 0 K (Hartree): -379.678901
Internal energy at 298.15 K (Hartree): -379.669499
Enthalpy at 298.15 K (Hartree): -379.668555
Free energy at 298.15 K (Hartree): -379.714057
Heat capacity at 298.15 K (cal/mol K): 32.363
Atomization energy at 0 K (kcal/mol): -1620.314206733
Atomization energy at 298.15 K (kcal/mol): -1627.747050838
Atomization enthalpy at 298.15 K (kcal/mol): -1636.043974836
Atomization free energy at 298.15 K (kcal/mol): -1519.5017483381