Molecule SMILES: c1c(c(on1)N)C#N
Rotational constants A, B, C (GHz): 3.79089, 1.92658, 1.27803
Dipole moment mu (Debye): 3.2225
Isotropic polarizability alpha (Bohr^3): 60.14
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 846.2325
Zero-point vibrational energy (Hartree): 0.073519
Internal energy at 0 K (Hartree): -393.595609
Internal energy at 298.15 K (Hartree): -393.588906
Enthalpy at 298.15 K (Hartree): -393.587962
Free energy at 298.15 K (Hartree): -393.626505
Heat capacity at 298.15 K (cal/mol K): 24.411
Atomization energy at 0 K (kcal/mol): -1186.95837386
Atomization energy at 298.15 K (kcal/mol): -1192.528771253
Atomization enthalpy at 298.15 K (kcal/mol): -1198.45433874
Atomization free energy at 298.15 K (kcal/mol): -1112.092157597