Molecule SMILES: C#CC1CC2(CN12)C#N
Rotational constants A, B, C (GHz): 5.75436, 0.99556, 0.93227
Dipole moment mu (Debye): 4.414
Isotropic polarizability alpha (Bohr^3): 77.87
HOMO energy (Hartree): -0.2639
LUMO energy (Hartree): -0.0159
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 1210.5942
Zero-point vibrational energy (Hartree): 0.112103
Internal energy at 0 K (Hartree): -379.598921
Internal energy at 298.15 K (Hartree): -379.590945
Enthalpy at 298.15 K (Hartree): -379.59
Free energy at 298.15 K (Hartree): -379.631486
Heat capacity at 298.15 K (cal/mol K): 29.997
Atomization energy at 0 K (kcal/mol): -1570.1260369131
Atomization energy at 298.15 K (kcal/mol): -1578.4537088521
Atomization enthalpy at 298.15 K (kcal/mol): -1586.750005341
Atomization free energy at 298.15 K (kcal/mol): -1467.6877026991