Molecule SMILES: c1c(nnc(n1)N)C#N
Rotational constants A, B, C (GHz): 6.01427, 1.07442, 0.91157
Dipole moment mu (Debye): 6.2767
Isotropic polarizability alpha (Bohr^3): 74.57
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): -0.0871
HOMO-LUMO gap (Hartree): 0.1658
Electronic spatial extent r2 (Bohr^2): 1158.0102
Zero-point vibrational energy (Hartree): 0.079132
Internal energy at 0 K (Hartree): -427.880066
Internal energy at 298.15 K (Hartree): -427.872571
Enthalpy at 298.15 K (Hartree): -427.871627
Free energy at 298.15 K (Hartree): -427.912368
Heat capacity at 298.15 K (cal/mol K): 26.861
Atomization energy at 0 K (kcal/mol): -1300.734540686
Atomization energy at 298.15 K (kcal/mol): -1306.696503695
Atomization enthalpy at 298.15 K (kcal/mol): -1313.214439678
Atomization free energy at 298.15 K (kcal/mol): -1217.263293506