Molecule SMILES: CCCC(CC#N)C#N
Rotational constants A, B, C (GHz): 3.13693, 0.78856, 0.66476
Dipole moment mu (Debye): 6.0085
Isotropic polarizability alpha (Bohr^3): 80.69
HOMO energy (Hartree): -0.3266
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.3403
Electronic spatial extent r2 (Bohr^2): 1687.7637
Zero-point vibrational energy (Hartree): 0.158253
Internal energy at 0 K (Hartree): -382.109458
Internal energy at 298.15 K (Hartree): -382.099245
Enthalpy at 298.15 K (Hartree): -382.098301
Free energy at 298.15 K (Hartree): -382.145626
Heat capacity at 298.15 K (cal/mol K): 35.343
Atomization energy at 0 K (kcal/mol): -1889.8073594181
Atomization energy at 298.15 K (kcal/mol): -1900.2855047001
Atomization enthalpy at 298.15 K (kcal/mol): -1910.954412718
Atomization free energy at 298.15 K (kcal/mol): -1762.8880165871