Molecule SMILES: C#CC1(CN1)C#N
Rotational constants A, B, C (GHz): 3.73699, 2.5993, 1.72092
Dipole moment mu (Debye): 4.8295
Isotropic polarizability alpha (Bohr^3): 58
HOMO energy (Hartree): -0.2705
LUMO energy (Hartree): -0.0122
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 696.7262
Zero-point vibrational energy (Hartree): 0.077695
Internal energy at 0 K (Hartree): -302.238859
Internal energy at 298.15 K (Hartree): -302.232243
Enthalpy at 298.15 K (Hartree): -302.231299
Free energy at 298.15 K (Hartree): -302.269255
Heat capacity at 298.15 K (cal/mol K): 23.833
Atomization energy at 0 K (kcal/mol): -1152.222613165
Atomization energy at 298.15 K (kcal/mol): -1157.84823135
Atomization enthalpy at 298.15 K (kcal/mol): -1163.774426346
Atomization free energy at 298.15 K (kcal/mol): -1080.048410512