Molecule SMILES: c1c(c(c[nH]1)C#N)C#N
Rotational constants A, B, C (GHz): 1.96441, 1.91125, 0.96873
Dipole moment mu (Debye): 8.8486
Isotropic polarizability alpha (Bohr^3): 74.12
HOMO energy (Hartree): -0.2634
LUMO energy (Hartree): -0.0399
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1093.6099
Zero-point vibrational energy (Hartree): 0.080511
Internal energy at 0 K (Hartree): -394.601004
Internal energy at 298.15 K (Hartree): -394.593791
Enthalpy at 298.15 K (Hartree): -394.592847
Free energy at 298.15 K (Hartree): -394.633053
Heat capacity at 298.15 K (cal/mol K): 26.345
Atomization energy at 0 K (kcal/mol): -1423.17158673
Atomization energy at 298.15 K (kcal/mol): -1429.3117622951
Atomization enthalpy at 298.15 K (kcal/mol): -1435.829698278
Atomization free energy at 298.15 K (kcal/mol): -1340.157793611