Molecule SMILES: CCCC(C#N)C#N
Rotational constants A, B, C (GHz): 2.83548, 1.25994, 0.91788
Dipole moment mu (Debye): 4.5228
Isotropic polarizability alpha (Bohr^3): 69.72
HOMO energy (Hartree): -0.3363
LUMO energy (Hartree): -0.0089
HOMO-LUMO gap (Hartree): 0.3274
Electronic spatial extent r2 (Bohr^2): 1235.9882
Zero-point vibrational energy (Hartree): 0.12974
Internal energy at 0 K (Hartree): -342.814125
Internal energy at 298.15 K (Hartree): -342.805232
Enthalpy at 298.15 K (Hartree): -342.804288
Free energy at 298.15 K (Hartree): -342.848221
Heat capacity at 298.15 K (cal/mol K): 30.536
Atomization energy at 0 K (kcal/mol): -1608.673914783
Atomization energy at 298.15 K (kcal/mol): -1617.3140862041
Atomization enthalpy at 298.15 K (kcal/mol): -1626.204633716
Atomization free energy at 298.15 K (kcal/mol): -1502.9524534811