Molecule SMILES: c1nc2[nH]nnn2n1
Rotational constants A, B, C (GHz): 5.84856, 2.45084, 1.7271
Dipole moment mu (Debye): 3.0172
Isotropic polarizability alpha (Bohr^3): 52.99
HOMO energy (Hartree): -0.2741
LUMO energy (Hartree): -0.0506
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 649.6559
Zero-point vibrational energy (Hartree): 0.064656
Internal energy at 0 K (Hartree): -405.781165
Internal energy at 298.15 K (Hartree): -405.776232
Enthalpy at 298.15 K (Hartree): -405.775287
Free energy at 298.15 K (Hartree): -405.810142
Heat capacity at 298.15 K (cal/mol K): 18.544
Atomization energy at 0 K (kcal/mol): -993.917152681
Atomization energy at 298.15 K (kcal/mol): -999.708433242
Atomization enthalpy at 298.15 K (kcal/mol): -1005.040377215
Atomization free energy at 298.15 K (kcal/mol): -923.863930448