Molecule SMILES: C#CCCn1ncnn1
Rotational constants A, B, C (GHz): 7.15136, 0.77191, 0.73214
Dipole moment mu (Debye): 2.4879
Isotropic polarizability alpha (Bohr^3): 73.33
HOMO energy (Hartree): -0.2794
LUMO energy (Hartree): -0.0298
HOMO-LUMO gap (Hartree): 0.2496
Electronic spatial extent r2 (Bohr^2): 1475.0734
Zero-point vibrational energy (Hartree): 0.113274
Internal energy at 0 K (Hartree): -412.940031
Internal energy at 298.15 K (Hartree): -412.931902
Enthalpy at 298.15 K (Hartree): -412.930958
Free energy at 298.15 K (Hartree): -412.974206
Heat capacity at 298.15 K (cal/mol K): 28.477
Atomization energy at 0 K (kcal/mol): -1486.624669301
Atomization energy at 298.15 K (kcal/mol): -1494.855077345
Atomization enthalpy at 298.15 K (kcal/mol): -1503.152001343
Atomization free energy at 298.15 K (kcal/mol): -1384.580410739