Molecule SMILES: c1cn2c(noc2n1)N
Rotational constants A, B, C (GHz): 3.55858, 1.77704, 1.1872
Dipole moment mu (Debye): 5.6111
Isotropic polarizability alpha (Bohr^3): 65.03
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 937.6756
Zero-point vibrational energy (Hartree): 0.092394
Internal energy at 0 K (Hartree): -448.925092
Internal energy at 298.15 K (Hartree): -448.918571
Enthalpy at 298.15 K (Hartree): -448.917627
Free energy at 298.15 K (Hartree): -448.955852
Heat capacity at 298.15 K (cal/mol K): 25.456
Atomization energy at 0 K (kcal/mol): -1340.917079501
Atomization energy at 298.15 K (kcal/mol): -1348.37878902
Atomization enthalpy at 298.15 K (kcal/mol): -1355.489721008
Atomization free energy at 298.15 K (kcal/mol): -1249.844815804