Molecule SMILES: C#CCC1(CN1)C1CN1
Rotational constants A, B, C (GHz): 3.14422, 1.10974, 0.93631
Dipole moment mu (Debye): 2.4525
Isotropic polarizability alpha (Bohr^3): 81.04
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0349
HOMO-LUMO gap (Hartree): 0.276
Electronic spatial extent r2 (Bohr^2): 1284.7156
Zero-point vibrational energy (Hartree): 0.158856
Internal energy at 0 K (Hartree): -381.97433
Internal energy at 298.15 K (Hartree): -381.965335
Enthalpy at 298.15 K (Hartree): -381.964391
Free energy at 298.15 K (Hartree): -382.008336
Heat capacity at 298.15 K (cal/mol K): 34.022
Atomization energy at 0 K (kcal/mol): -1805.013323266
Atomization energy at 298.15 K (kcal/mol): -1816.25577451
Atomization enthalpy at 298.15 K (kcal/mol): -1826.924682528
Atomization free energy at 298.15 K (kcal/mol): -1676.7373059771