Molecule SMILES: c1c(nc(c(n1)N)N)N
Rotational constants A, B, C (GHz): 3.17285, 1.43443, 0.99207
Dipole moment mu (Debye): 1.3785
Isotropic polarizability alpha (Bohr^3): 80.24
HOMO energy (Hartree): -0.1805
LUMO energy (Hartree): -0.0137
HOMO-LUMO gap (Hartree): 0.1668
Electronic spatial extent r2 (Bohr^2): 1138.27
Zero-point vibrational energy (Hartree): 0.127851
Internal energy at 0 K (Hartree): -430.314542
Internal energy at 298.15 K (Hartree): -430.306547
Enthalpy at 298.15 K (Hartree): -430.305603
Free energy at 298.15 K (Hartree): -430.346456
Heat capacity at 298.15 K (cal/mol K): 31.838
Atomization energy at 0 K (kcal/mol): -1572.686901142
Atomization energy at 298.15 K (kcal/mol): -1581.889320627
Atomization enthalpy at 298.15 K (kcal/mol): -1590.77924063
Atomization free energy at 298.15 K (kcal/mol): -1462.230256926