Molecule SMILES: CNc1c(cncn1)N
Rotational constants A, B, C (GHz): 2.60502, 1.59215, 0.99823
Dipole moment mu (Debye): 4.012
Isotropic polarizability alpha (Bohr^3): 80.45
HOMO energy (Hartree): -0.2074
LUMO energy (Hartree): -0.0073
HOMO-LUMO gap (Hartree): 0.2001
Electronic spatial extent r2 (Bohr^2): 1154.3447
Zero-point vibrational energy (Hartree): 0.139269
Internal energy at 0 K (Hartree): -414.246364
Internal energy at 298.15 K (Hartree): -414.238079
Enthalpy at 298.15 K (Hartree): -414.237135
Free energy at 298.15 K (Hartree): -414.279162
Heat capacity at 298.15 K (cal/mol K): 30.921
Atomization energy at 0 K (kcal/mol): -1678.508763884
Atomization energy at 298.15 K (kcal/mol): -1688.418386012
Atomization enthalpy at 298.15 K (kcal/mol): -1697.90130202
Atomization free energy at 298.15 K (kcal/mol): -1562.229463657