Molecule SMILES: C#CCNCC#N
Rotational constants A, B, C (GHz): 7.50382, 1.22963, 1.11165
Dipole moment mu (Debye): 3.9991
Isotropic polarizability alpha (Bohr^3): 60.1
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2699
Electronic spatial extent r2 (Bohr^2): 991.0788
Zero-point vibrational energy (Hartree): 0.101018
Internal energy at 0 K (Hartree): -303.458583
Internal energy at 298.15 K (Hartree): -303.45099
Enthalpy at 298.15 K (Hartree): -303.450046
Free energy at 298.15 K (Hartree): -303.490835
Heat capacity at 298.15 K (cal/mol K): 26.115
Atomization energy at 0 K (kcal/mol): -1289.758780767
Atomization energy at 298.15 K (kcal/mol): -1296.548428147
Atomization enthalpy at 298.15 K (kcal/mol): -1303.660615153
Atomization free energy at 298.15 K (kcal/mol): -1205.378273046