Molecule SMILES: C#Cc1c(c[nH]n1)C#N
Rotational constants A, B, C (GHz): 2.00096, 1.92973, 0.98235
Dipole moment mu (Debye): 4.5021
Isotropic polarizability alpha (Bohr^3): 75.83
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): -0.035
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1086.8632
Zero-point vibrational energy (Hartree): 0.079149
Internal energy at 0 K (Hartree): -394.533839
Internal energy at 298.15 K (Hartree): -394.526469
Enthalpy at 298.15 K (Hartree): -394.525525
Free energy at 298.15 K (Hartree): -394.565944
Heat capacity at 298.15 K (cal/mol K): 27.175
Atomization energy at 0 K (kcal/mol): -1381.024944745
Atomization energy at 298.15 K (kcal/mol): -1387.0666013971
Atomization enthalpy at 298.15 K (kcal/mol): -1393.58453738
Atomization free energy at 298.15 K (kcal/mol): -1298.0462921301