Molecule SMILES: c1c(nn[nH]1)C#CC#N
Rotational constants A, B, C (GHz): 9.8307, 0.6763, 0.63277
Dipole moment mu (Debye): 7.1262
Isotropic polarizability alpha (Bohr^3): 82.34
HOMO energy (Hartree): -0.2667
LUMO energy (Hartree): -0.0681
HOMO-LUMO gap (Hartree): 0.1986
Electronic spatial extent r2 (Bohr^2): 1580.1995
Zero-point vibrational energy (Hartree): 0.06804
Internal energy at 0 K (Hartree): -410.57373
Internal energy at 298.15 K (Hartree): -410.566636
Enthalpy at 298.15 K (Hartree): -410.565692
Free energy at 298.15 K (Hartree): -410.606126
Heat capacity at 298.15 K (cal/mol K): 25.008
Atomization energy at 0 K (kcal/mol): -1257.4527349201
Atomization energy at 298.15 K (kcal/mol): -1262.7784038031
Atomization enthalpy at 298.15 K (kcal/mol): -1268.703343781
Atomization free energy at 298.15 K (kcal/mol): -1181.0340613911