Molecule SMILES: C#CC1(CCN1)C#N
Rotational constants A, B, C (GHz): 2.50762, 2.19127, 1.42277
Dipole moment mu (Debye): 4.7541
Isotropic polarizability alpha (Bohr^3): 67.89
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): -0.0076
HOMO-LUMO gap (Hartree): 0.2498
Electronic spatial extent r2 (Bohr^2): 884.7368
Zero-point vibrational energy (Hartree): 0.10689
Internal energy at 0 K (Hartree): -341.529388
Internal energy at 298.15 K (Hartree): -341.521746
Enthalpy at 298.15 K (Hartree): -341.520802
Free energy at 298.15 K (Hartree): -341.561324
Heat capacity at 298.15 K (cal/mol K): 28.013
Atomization energy at 0 K (kcal/mol): -1430.341504564
Atomization energy at 298.15 K (kcal/mol): -1437.9895842561
Atomization enthalpy at 298.15 K (kcal/mol): -1445.694139758
Atomization free energy at 298.15 K (kcal/mol): -1336.6355855941