Molecule SMILES: C#Cc1c(cc[nH]1)C#N
Rotational constants A, B, C (GHz): 1.95548, 1.93416, 0.97238
Dipole moment mu (Debye): 6.1477
Isotropic polarizability alpha (Bohr^3): 82.92
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): -0.041
HOMO-LUMO gap (Hartree): 0.187
Electronic spatial extent r2 (Bohr^2): 1112.5305
Zero-point vibrational energy (Hartree): 0.090587
Internal energy at 0 K (Hartree): -378.499062
Internal energy at 298.15 K (Hartree): -378.491448
Enthalpy at 298.15 K (Hartree): -378.490504
Free energy at 298.15 K (Hartree): -378.531302
Heat capacity at 298.15 K (cal/mol K): 28.545
Atomization energy at 0 K (kcal/mol): -1507.806235596
Atomization energy at 298.15 K (kcal/mol): -1514.5839603051
Atomization enthalpy at 298.15 K (kcal/mol): -1521.694892293
Atomization free energy at 298.15 K (kcal/mol): -1418.5349227291