Molecule SMILES: C#CCC(C#N)(C#N)N
Rotational constants A, B, C (GHz): 2.46178, 1.24865, 1.03615
Dipole moment mu (Debye): 3.7568
Isotropic polarizability alpha (Bohr^3): 72.22
HOMO energy (Hartree): -0.2854
LUMO energy (Hartree): -0.0235
HOMO-LUMO gap (Hartree): 0.2619
Electronic spatial extent r2 (Bohr^2): 1163.2566
Zero-point vibrational energy (Hartree): 0.098551
Internal energy at 0 K (Hartree): -395.695993
Internal energy at 298.15 K (Hartree): -395.686457
Enthalpy at 298.15 K (Hartree): -395.685513
Free energy at 298.15 K (Hartree): -395.730443
Heat capacity at 298.15 K (cal/mol K): 33.674
Atomization energy at 0 K (kcal/mol): -1482.435419217
Atomization energy at 298.15 K (kcal/mol): -1488.8949968631
Atomization enthalpy at 298.15 K (kcal/mol): -1496.598924856
Atomization free energy at 298.15 K (kcal/mol): -1387.557313435