Molecule SMILES: c1nc2[nH]ncn2n1
Rotational constants A, B, C (GHz): 5.75921, 2.39051, 1.68932
Dipole moment mu (Debye): 1.6957
Isotropic polarizability alpha (Bohr^3): 56.18
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.015
HOMO-LUMO gap (Hartree): 0.2329
Electronic spatial extent r2 (Bohr^2): 673.2954
Zero-point vibrational energy (Hartree): 0.077172
Internal energy at 0 K (Hartree): -389.769144
Internal energy at 298.15 K (Hartree): -389.764024
Enthalpy at 298.15 K (Hartree): -389.76308
Free energy at 298.15 K (Hartree): -389.79825
Heat capacity at 298.15 K (cal/mol K): 19.502
Atomization energy at 0 K (kcal/mol): -1134.978038336
Atomization energy at 298.15 K (kcal/mol): -1141.541154967
Atomization enthalpy at 298.15 K (kcal/mol): -1147.466722454
Atomization free energy at 298.15 K (kcal/mol): -1058.628390797