Molecule SMILES: C#Cc1cc([nH]n1)C#N
Rotational constants A, B, C (GHz): 6.72808, 0.90767, 0.79977
Dipole moment mu (Debye): 1.8518
Isotropic polarizability alpha (Bohr^3): 79.56
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): -0.0541
HOMO-LUMO gap (Hartree): 0.2026
Electronic spatial extent r2 (Bohr^2): 1299.2777
Zero-point vibrational energy (Hartree): 0.078914
Internal energy at 0 K (Hartree): -394.531079
Internal energy at 298.15 K (Hartree): -394.523646
Enthalpy at 298.15 K (Hartree): -394.522702
Free energy at 298.15 K (Hartree): -394.56319
Heat capacity at 298.15 K (cal/mol K): 27.294
Atomization energy at 0 K (kcal/mol): -1379.293019905
Atomization energy at 298.15 K (kcal/mol): -1385.29514349
Atomization enthalpy at 298.15 K (kcal/mol): -1391.813079473
Atomization free energy at 298.15 K (kcal/mol): -1296.3181323441