Molecule SMILES: c1c([nH]nc1N)N
Rotational constants A, B, C (GHz): 7.5802, 2.03758, 1.61434
Dipole moment mu (Debye): 3.2027
Isotropic polarizability alpha (Bohr^3): 56.52
HOMO energy (Hartree): -0.1886
LUMO energy (Hartree): 0.049
HOMO-LUMO gap (Hartree): 0.2376
Electronic spatial extent r2 (Bohr^2): 725.2955
Zero-point vibrational energy (Hartree): 0.104507
Internal energy at 0 K (Hartree): -336.831068
Internal energy at 298.15 K (Hartree): -336.824264
Enthalpy at 298.15 K (Hartree): -336.823319
Free energy at 298.15 K (Hartree): -336.861257
Heat capacity at 298.15 K (cal/mol K): 25.332
Atomization energy at 0 K (kcal/mol): -1225.94550803
Atomization energy at 298.15 K (kcal/mol): -1233.229004993
Atomization enthalpy at 298.15 K (kcal/mol): -1240.34056449
Atomization free energy at 298.15 K (kcal/mol): -1139.654235404