Molecule SMILES: CNc1cncc(n1)N
Rotational constants A, B, C (GHz): 3.63342, 1.1862, 0.90089
Dipole moment mu (Debye): 2.6256
Isotropic polarizability alpha (Bohr^3): 83.55
HOMO energy (Hartree): -0.1936
LUMO energy (Hartree): -0.0161
HOMO-LUMO gap (Hartree): 0.1776
Electronic spatial extent r2 (Bohr^2): 1267.1727
Zero-point vibrational energy (Hartree): 0.138249
Internal energy at 0 K (Hartree): -414.247118
Internal energy at 298.15 K (Hartree): -414.238622
Enthalpy at 298.15 K (Hartree): -414.237677
Free energy at 298.15 K (Hartree): -414.280183
Heat capacity at 298.15 K (cal/mol K): 31.94
Atomization energy at 0 K (kcal/mol): -1678.98190567
Atomization energy at 298.15 K (kcal/mol): -1688.7591233991
Atomization enthalpy at 298.15 K (kcal/mol): -1698.241411898
Atomization free energy at 298.15 K (kcal/mol): -1562.870150346