Molecule SMILES: CCCCC#CCC#N
Rotational constants A, B, C (GHz): 4.53456, 0.45634, 0.43534
Dipole moment mu (Debye): 4.1467
Isotropic polarizability alpha (Bohr^3): 89.36
HOMO energy (Hartree): -0.2657
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.288
Electronic spatial extent r2 (Bohr^2): 2512.4524
Zero-point vibrational energy (Hartree): 0.169023
Internal energy at 0 K (Hartree): -366.00917
Internal energy at 298.15 K (Hartree): -365.998347
Enthalpy at 298.15 K (Hartree): -365.997403
Free energy at 298.15 K (Hartree): -366.048632
Heat capacity at 298.15 K (cal/mol K): 36.787
Atomization energy at 0 K (kcal/mol): -1975.47990817
Atomization energy at 298.15 K (kcal/mol): -1986.4644532151
Atomization enthalpy at 298.15 K (kcal/mol): -1997.726357238
Atomization free energy at 298.15 K (kcal/mol): -1844.2502060181