Molecule SMILES: c1c(n2c([nH]1)nnn2)N
Rotational constants A, B, C (GHz): 3.37352, 1.84101, 1.19269
Dipole moment mu (Debye): 7.232
Isotropic polarizability alpha (Bohr^3): 65.64
HOMO energy (Hartree): -0.2108
LUMO energy (Hartree): -0.0058
HOMO-LUMO gap (Hartree): 0.205
Electronic spatial extent r2 (Bohr^2): 929.994
Zero-point vibrational energy (Hartree): 0.092054
Internal energy at 0 K (Hartree): -445.085426
Internal energy at 298.15 K (Hartree): -445.078306
Enthalpy at 298.15 K (Hartree): -445.077362
Free energy at 298.15 K (Hartree): -445.116874
Heat capacity at 298.15 K (cal/mol K): 26.56
Atomization energy at 0 K (kcal/mol): -1280.652997668
Atomization energy at 298.15 K (kcal/mol): -1287.738201787
Atomization enthalpy at 298.15 K (kcal/mol): -1294.849133775
Atomization free energy at 298.15 K (kcal/mol): -1189.652269997