Molecule SMILES: C#Cc1[nH]c(cn1)C#N
Rotational constants A, B, C (GHz): 5.63458, 0.96073, 0.82078
Dipole moment mu (Debye): 3.5919
Isotropic polarizability alpha (Bohr^3): 82.82
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0597
HOMO-LUMO gap (Hartree): 0.1869
Electronic spatial extent r2 (Bohr^2): 1270.1504
Zero-point vibrational energy (Hartree): 0.078961
Internal energy at 0 K (Hartree): -394.551374
Internal energy at 298.15 K (Hartree): -394.543954
Enthalpy at 298.15 K (Hartree): -394.54301
Free energy at 298.15 K (Hartree): -394.583515
Heat capacity at 298.15 K (cal/mol K): 27.198
Atomization energy at 0 K (kcal/mol): -1392.02831506
Atomization energy at 298.15 K (kcal/mol): -1398.038596262
Atomization enthalpy at 298.15 K (kcal/mol): -1404.556532245
Atomization free energy at 298.15 K (kcal/mol): -1309.072252769