Molecule SMILES: c1[nH]c2nc(nn2n1)N
Rotational constants A, B, C (GHz): 5.55865, 1.39367, 1.11543
Dipole moment mu (Debye): 3.9053
Isotropic polarizability alpha (Bohr^3): 66.55
HOMO energy (Hartree): -0.2069
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 990.8889
Zero-point vibrational energy (Hartree): 0.093908
Internal energy at 0 K (Hartree): -445.119864
Internal energy at 298.15 K (Hartree): -445.113346
Enthalpy at 298.15 K (Hartree): -445.112402
Free energy at 298.15 K (Hartree): -445.150526
Heat capacity at 298.15 K (cal/mol K): 25.443
Atomization energy at 0 K (kcal/mol): -1302.26315261
Atomization energy at 298.15 K (kcal/mol): -1309.726117147
Atomization enthalpy at 298.15 K (kcal/mol): -1316.837049135
Atomization free energy at 298.15 K (kcal/mol): -1210.769202865