Molecule SMILES: c1c(n[nH]n1)C#CC#N
Rotational constants A, B, C (GHz): 9.91092, 0.67689, 0.63361
Dipole moment mu (Debye): 5.0359
Isotropic polarizability alpha (Bohr^3): 81.62
HOMO energy (Hartree): -0.2726
LUMO energy (Hartree): -0.0747
HOMO-LUMO gap (Hartree): 0.1979
Electronic spatial extent r2 (Bohr^2): 1577.5874
Zero-point vibrational energy (Hartree): 0.068779
Internal energy at 0 K (Hartree): -410.578662
Internal energy at 298.15 K (Hartree): -410.571603
Enthalpy at 298.15 K (Hartree): -410.570659
Free energy at 298.15 K (Hartree): -410.611047
Heat capacity at 298.15 K (cal/mol K): 24.704
Atomization energy at 0 K (kcal/mol): -1260.547609308
Atomization energy at 298.15 K (kcal/mol): -1265.895241006
Atomization enthalpy at 298.15 K (kcal/mol): -1271.820180984
Atomization free energy at 298.15 K (kcal/mol): -1184.12203318