Molecule SMILES: c1nc2[nH]nc(n2n1)N
Rotational constants A, B, C (GHz): 3.52426, 1.83247, 1.207
Dipole moment mu (Debye): 2.5325
Isotropic polarizability alpha (Bohr^3): 64.8
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 921.8302
Zero-point vibrational energy (Hartree): 0.093569
Internal energy at 0 K (Hartree): -445.119113
Internal energy at 298.15 K (Hartree): -445.112201
Enthalpy at 298.15 K (Hartree): -445.111257
Free energy at 298.15 K (Hartree): -445.150421
Heat capacity at 298.15 K (cal/mol K): 25.777
Atomization energy at 0 K (kcal/mol): -1301.791893351
Atomization energy at 298.15 K (kcal/mol): -1309.007619342
Atomization enthalpy at 298.15 K (kcal/mol): -1316.11855133
Atomization free energy at 298.15 K (kcal/mol): -1210.70331442