Molecule SMILES: C#CC1C2CC1(N2)C#N
Rotational constants A, B, C (GHz): 2.37989, 1.549, 1.10997
Dipole moment mu (Debye): 4.1536
Isotropic polarizability alpha (Bohr^3): 77.43
HOMO energy (Hartree): -0.2666
LUMO energy (Hartree): -0.0028
HOMO-LUMO gap (Hartree): 0.2638
Electronic spatial extent r2 (Bohr^2): 1081.9899
Zero-point vibrational energy (Hartree): 0.112838
Internal energy at 0 K (Hartree): -379.57327
Internal energy at 298.15 K (Hartree): -379.565606
Enthalpy at 298.15 K (Hartree): -379.564662
Free energy at 298.15 K (Hartree): -379.605531
Heat capacity at 298.15 K (cal/mol K): 29.378
Atomization energy at 0 K (kcal/mol): -1554.029803554
Atomization energy at 298.15 K (kcal/mol): -1562.5532583011
Atomization enthalpy at 298.15 K (kcal/mol): -1570.850182299
Atomization free energy at 298.15 K (kcal/mol): -1451.4007066041