Molecule SMILES: C#Cc1cc([nH]c1)C#N
Rotational constants A, B, C (GHz): 6.20138, 0.90028, 0.78615
Dipole moment mu (Debye): 3.9071
Isotropic polarizability alpha (Bohr^3): 84.91
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): -0.0321
HOMO-LUMO gap (Hartree): 0.1994
Electronic spatial extent r2 (Bohr^2): 1332.6539
Zero-point vibrational energy (Hartree): 0.090477
Internal energy at 0 K (Hartree): -378.496683
Internal energy at 298.15 K (Hartree): -378.489024
Enthalpy at 298.15 K (Hartree): -378.48808
Free energy at 298.15 K (Hartree): -378.528932
Heat capacity at 298.15 K (cal/mol K): 28.655
Atomization energy at 0 K (kcal/mol): -1506.3133916851
Atomization energy at 298.15 K (kcal/mol): -1513.062878489
Atomization enthalpy at 298.15 K (kcal/mol): -1520.173810477
Atomization free energy at 298.15 K (kcal/mol): -1417.047726399