Molecule SMILES: c1c(nc(nc1N)N)N
Rotational constants A, B, C (GHz): 2.05452, 1.85478, 0.97651
Dipole moment mu (Debye): 1.6811
Isotropic polarizability alpha (Bohr^3): 78.09
HOMO energy (Hartree): -0.1989
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 1151.0861
Zero-point vibrational energy (Hartree): 0.127956
Internal energy at 0 K (Hartree): -430.340723
Internal energy at 298.15 K (Hartree): -430.332615
Enthalpy at 298.15 K (Hartree): -430.331671
Free energy at 298.15 K (Hartree): -430.372679
Heat capacity at 298.15 K (cal/mol K): 32.545
Atomization energy at 0 K (kcal/mol): -1589.115714271
Atomization energy at 298.15 K (kcal/mol): -1598.247225239
Atomization enthalpy at 298.15 K (kcal/mol): -1607.137145242
Atomization free energy at 298.15 K (kcal/mol): -1478.685425433