Molecule SMILES: C#Cc1c[nH]c(n1)C#N
Rotational constants A, B, C (GHz): 5.93458, 0.94964, 0.81865
Dipole moment mu (Debye): 5.3473
Isotropic polarizability alpha (Bohr^3): 80.63
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0484
HOMO-LUMO gap (Hartree): 0.1937
Electronic spatial extent r2 (Bohr^2): 1276.0306
Zero-point vibrational energy (Hartree): 0.078671
Internal energy at 0 K (Hartree): -394.547656
Internal energy at 298.15 K (Hartree): -394.54022
Enthalpy at 298.15 K (Hartree): -394.539276
Free energy at 298.15 K (Hartree): -394.579747
Heat capacity at 298.15 K (cal/mol K): 27.426
Atomization energy at 0 K (kcal/mol): -1389.6952365981
Atomization energy at 298.15 K (kcal/mol): -1395.695477656
Atomization enthalpy at 298.15 K (kcal/mol): -1402.213413639
Atomization free energy at 298.15 K (kcal/mol): -1306.707798857