Molecule SMILES: c1c(c[nH]c1C#N)C#N
Rotational constants A, B, C (GHz): 6.23922, 0.90095, 0.78727
Dipole moment mu (Debye): 3.8967
Isotropic polarizability alpha (Bohr^3): 77.81
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): -0.0502
HOMO-LUMO gap (Hartree): 0.2106
Electronic spatial extent r2 (Bohr^2): 1302.4141
Zero-point vibrational energy (Hartree): 0.080405
Internal energy at 0 K (Hartree): -394.601518
Internal energy at 298.15 K (Hartree): -394.594278
Enthalpy at 298.15 K (Hartree): -394.593334
Free energy at 298.15 K (Hartree): -394.633568
Heat capacity at 298.15 K (cal/mol K): 26.326
Atomization energy at 0 K (kcal/mol): -1423.494126356
Atomization energy at 298.15 K (kcal/mol): -1429.617359178
Atomization enthalpy at 298.15 K (kcal/mol): -1436.135295161
Atomization free energy at 298.15 K (kcal/mol): -1340.4809607461