Molecule SMILES: N=C1N=CNC=N1
Rotational constants A, B, C (GHz): 5.94332, 2.9643, 1.97783
Dipole moment mu (Debye): 6.8848
Isotropic polarizability alpha (Bohr^3): 55.72
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): -0.0391
HOMO-LUMO gap (Hartree): 0.1937
Electronic spatial extent r2 (Bohr^2): 593.0185
Zero-point vibrational energy (Hartree): 0.081923
Internal energy at 0 K (Hartree): -335.643923
Internal energy at 298.15 K (Hartree): -335.638467
Enthalpy at 298.15 K (Hartree): -335.637523
Free energy at 298.15 K (Hartree): -335.67368
Heat capacity at 298.15 K (cal/mol K): 19.719
Atomization energy at 0 K (kcal/mol): -1108.852956139
Atomization energy at 298.15 K (kcal/mol): -1115.205229746
Atomization enthalpy at 298.15 K (kcal/mol): -1121.131424742
Atomization free energy at 298.15 K (kcal/mol): -1035.661561397