Molecule SMILES: c1c(c(co1)C#N)C#N
Rotational constants A, B, C (GHz): 1.95545, 1.91921, 0.96858
Dipole moment mu (Debye): 5.9008
Isotropic polarizability alpha (Bohr^3): 69.17
HOMO energy (Hartree): -0.2826
LUMO energy (Hartree): -0.0583
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 1078.5114
Zero-point vibrational energy (Hartree): 0.067641
Internal energy at 0 K (Hartree): -414.459534
Internal energy at 298.15 K (Hartree): -414.452498
Enthalpy at 298.15 K (Hartree): -414.451554
Free energy at 298.15 K (Hartree): -414.491533
Heat capacity at 298.15 K (cal/mol K): 25.172
Atomization energy at 0 K (kcal/mol): -1346.6688269951
Atomization energy at 298.15 K (kcal/mol): -1352.031518909
Atomization enthalpy at 298.15 K (kcal/mol): -1357.956458887
Atomization free energy at 298.15 K (kcal/mol): -1270.361222559