Molecule SMILES: c1c(c2c([nH]1)[nH]nn2)N
Rotational constants A, B, C (GHz): 3.34779, 1.68851, 1.12421
Dipole moment mu (Debye): 5.1546
Isotropic polarizability alpha (Bohr^3): 70.12
HOMO energy (Hartree): -0.1856
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.1921
Electronic spatial extent r2 (Bohr^2): 990.0233
Zero-point vibrational energy (Hartree): 0.104232
Internal energy at 0 K (Hartree): -429.037167
Internal energy at 298.15 K (Hartree): -429.029794
Enthalpy at 298.15 K (Hartree): -429.02885
Free energy at 298.15 K (Hartree): -429.068604
Heat capacity at 298.15 K (cal/mol K): 28.321
Atomization energy at 0 K (kcal/mol): -1398.974212181
Atomization energy at 298.15 K (kcal/mol): -1406.789836776
Atomization enthalpy at 298.15 K (kcal/mol): -1414.493764769
Atomization free energy at 298.15 K (kcal/mol): -1301.589207944