Molecule SMILES: c1c(nn(n1)C(=O)N)N
Rotational constants A, B, C (GHz): 4.37256, 1.16505, 0.921
Dipole moment mu (Debye): 3.8428
Isotropic polarizability alpha (Bohr^3): 68.09
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): -0.0318
HOMO-LUMO gap (Hartree): 0.1969
Electronic spatial extent r2 (Bohr^2): 1180.7203
Zero-point vibrational energy (Hartree): 0.102783
Internal energy at 0 K (Hartree): -466.224831
Internal energy at 298.15 K (Hartree): -466.216674
Enthalpy at 298.15 K (Hartree): -466.215729
Free energy at 298.15 K (Hartree): -466.257862
Heat capacity at 298.15 K (cal/mol K): 29.778
Atomization energy at 0 K (kcal/mol): -1380.059208394
Atomization energy at 298.15 K (kcal/mol): -1387.382238424
Atomization enthalpy at 298.15 K (kcal/mol): -1395.085538908
Atomization free energy at 298.15 K (kcal/mol): -1283.418429831