Molecule SMILES: Cn1c(c(nn1)N)C#N
Rotational constants A, B, C (GHz): 2.11217, 1.93055, 1.01592
Dipole moment mu (Debye): 1.0138
Isotropic polarizability alpha (Bohr^3): 73.65
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): -0.0459
HOMO-LUMO gap (Hartree): 0.1867
Electronic spatial extent r2 (Bohr^2): 1087.8896
Zero-point vibrational energy (Hartree): 0.102388
Internal energy at 0 K (Hartree): -429.064249
Internal energy at 298.15 K (Hartree): -429.055926
Enthalpy at 298.15 K (Hartree): -429.054982
Free energy at 298.15 K (Hartree): -429.097411
Heat capacity at 298.15 K (cal/mol K): 29.626
Atomization energy at 0 K (kcal/mol): -1415.968410919
Atomization energy at 298.15 K (kcal/mol): -1423.187901964
Atomization enthalpy at 298.15 K (kcal/mol): -1430.891829957
Atomization free energy at 298.15 K (kcal/mol): -1319.665859707