Molecule SMILES: NC(C#N)C(C#C)C#C
Rotational constants A, B, C (GHz): 2.29198, 1.27345, 1.00974
Dipole moment mu (Debye): 4.2269
Isotropic polarizability alpha (Bohr^3): 76.63
HOMO energy (Hartree): -0.2668
LUMO energy (Hartree): 0.0023
HOMO-LUMO gap (Hartree): 0.2691
Electronic spatial extent r2 (Bohr^2): 1195.6148
Zero-point vibrational energy (Hartree): 0.109912
Internal energy at 0 K (Hartree): -379.596586
Internal energy at 298.15 K (Hartree): -379.586918
Enthalpy at 298.15 K (Hartree): -379.585974
Free energy at 298.15 K (Hartree): -379.631169
Heat capacity at 298.15 K (cal/mol K): 34.827
Atomization energy at 0 K (kcal/mol): -1568.660803398
Atomization energy at 298.15 K (kcal/mol): -1575.9267301091
Atomization enthalpy at 298.15 K (kcal/mol): -1584.223654107
Atomization free energy at 298.15 K (kcal/mol): -1467.488782346