Molecule SMILES: c1c2c(c([nH]1)N)nn[nH]2
Rotational constants A, B, C (GHz): 3.47327, 1.63737, 1.11937
Dipole moment mu (Debye): 3.9739
Isotropic polarizability alpha (Bohr^3): 71.48
HOMO energy (Hartree): -0.193
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.1771
Electronic spatial extent r2 (Bohr^2): 994.7631
Zero-point vibrational energy (Hartree): 0.104456
Internal energy at 0 K (Hartree): -429.03811
Internal energy at 298.15 K (Hartree): -429.030743
Enthalpy at 298.15 K (Hartree): -429.029799
Free energy at 298.15 K (Hartree): -429.070812
Heat capacity at 298.15 K (cal/mol K): 27.569
Atomization energy at 0 K (kcal/mol): -1399.565953168
Atomization energy at 298.15 K (kcal/mol): -1407.385342817
Atomization enthalpy at 298.15 K (kcal/mol): -1415.08927081
Atomization free energy at 298.15 K (kcal/mol): -1302.974747816