Molecule SMILES: CC1=CNC=NC1=N
Rotational constants A, B, C (GHz): 3.33122, 2.31228, 1.37631
Dipole moment mu (Debye): 5.6235
Isotropic polarizability alpha (Bohr^3): 72.26
HOMO energy (Hartree): -0.2059
LUMO energy (Hartree): -0.0127
HOMO-LUMO gap (Hartree): 0.1932
Electronic spatial extent r2 (Bohr^2): 860.0381
Zero-point vibrational energy (Hartree): 0.121708
Internal energy at 0 K (Hartree): -358.888898
Internal energy at 298.15 K (Hartree): -358.881887
Enthalpy at 298.15 K (Hartree): -358.880943
Free energy at 298.15 K (Hartree): -358.919945
Heat capacity at 298.15 K (cal/mol K): 26.599
Atomization energy at 0 K (kcal/mol): -1506.990473896
Atomization energy at 298.15 K (kcal/mol): -1515.922437002
Atomization enthalpy at 298.15 K (kcal/mol): -1524.219988509
Atomization free energy at 298.15 K (kcal/mol): -1405.73311162