Molecule SMILES: Cn1c(c(nn1)C#N)N
Rotational constants A, B, C (GHz): 3.50719, 1.32241, 0.96728
Dipole moment mu (Debye): 7.5876
Isotropic polarizability alpha (Bohr^3): 72.65
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0138
HOMO-LUMO gap (Hartree): 0.2282
Electronic spatial extent r2 (Bohr^2): 1135.0554
Zero-point vibrational energy (Hartree): 0.102195
Internal energy at 0 K (Hartree): -429.062454
Internal energy at 298.15 K (Hartree): -429.054121
Enthalpy at 298.15 K (Hartree): -429.053177
Free energy at 298.15 K (Hartree): -429.095511
Heat capacity at 298.15 K (cal/mol K): 29.65
Atomization energy at 0 K (kcal/mol): -1414.842032264
Atomization energy at 298.15 K (kcal/mol): -1422.055248219
Atomization enthalpy at 298.15 K (kcal/mol): -1429.759176212
Atomization free energy at 298.15 K (kcal/mol): -1318.473592607