Molecule SMILES: CCC#CCC#N
Rotational constants A, B, C (GHz): 7.75423, 0.98287, 0.93213
Dipole moment mu (Debye): 4.0738
Isotropic polarizability alpha (Bohr^3): 66.07
HOMO energy (Hartree): -0.2682
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.2895
Electronic spatial extent r2 (Bohr^2): 1223.1643
Zero-point vibrational energy (Hartree): 0.112252
Internal energy at 0 K (Hartree): -287.43174
Internal energy at 298.15 K (Hartree): -287.423583
Enthalpy at 298.15 K (Hartree): -287.422639
Free energy at 298.15 K (Hartree): -287.46654
Heat capacity at 298.15 K (cal/mol K): 27.03
Atomization energy at 0 K (kcal/mol): -1421.518728024
Atomization energy at 298.15 K (kcal/mol): -1428.8436405811
Atomization enthalpy at 298.15 K (kcal/mol): -1436.548823592
Atomization free energy at 298.15 K (kcal/mol): -1332.3597392681