Molecule SMILES: CCCCC(C#N)C#N
Rotational constants A, B, C (GHz): 2.78368, 0.75478, 0.61745
Dipole moment mu (Debye): 4.6168
Isotropic polarizability alpha (Bohr^3): 81.08
HOMO energy (Hartree): -0.3333
LUMO energy (Hartree): -0.0085
HOMO-LUMO gap (Hartree): 0.3248
Electronic spatial extent r2 (Bohr^2): 1790.4706
Zero-point vibrational energy (Hartree): 0.158068
Internal energy at 0 K (Hartree): -382.102764
Internal energy at 298.15 K (Hartree): -382.092493
Enthalpy at 298.15 K (Hartree): -382.091549
Free energy at 298.15 K (Hartree): -382.139202
Heat capacity at 298.15 K (cal/mol K): 35.423
Atomization energy at 0 K (kcal/mol): -1885.606814172
Atomization energy at 298.15 K (kcal/mol): -1896.0485639321
Atomization enthalpy at 298.15 K (kcal/mol): -1906.71747195
Atomization free energy at 298.15 K (kcal/mol): -1758.8568987711