Molecule SMILES: c1[nH]c2nncn2n1
Rotational constants A, B, C (GHz): 5.72058, 2.37801, 1.67975
Dipole moment mu (Debye): 5.3603
Isotropic polarizability alpha (Bohr^3): 56.27
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0172
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 676.2929
Zero-point vibrational energy (Hartree): 0.076398
Internal energy at 0 K (Hartree): -389.755798
Internal energy at 298.15 K (Hartree): -389.750605
Enthalpy at 298.15 K (Hartree): -389.749661
Free energy at 298.15 K (Hartree): -389.784946
Heat capacity at 298.15 K (cal/mol K): 19.943
Atomization energy at 0 K (kcal/mol): -1126.603303222
Atomization energy at 298.15 K (kcal/mol): -1133.120611696
Atomization enthalpy at 298.15 K (kcal/mol): -1139.046179183
Atomization free energy at 298.15 K (kcal/mol): -1050.280011061