Molecule SMILES: N=C1N=CNC=NC1=N
Rotational constants A, B, C (GHz): 2.45568, 1.89222, 1.28169
Dipole moment mu (Debye): 7.331
Isotropic polarizability alpha (Bohr^3): 74.4
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.0577
HOMO-LUMO gap (Hartree): 0.192
Electronic spatial extent r2 (Bohr^2): 961.1973
Zero-point vibrational energy (Hartree): 0.104124
Internal energy at 0 K (Hartree): -429.061286
Internal energy at 298.15 K (Hartree): -429.053997
Enthalpy at 298.15 K (Hartree): -429.053052
Free energy at 298.15 K (Hartree): -429.093431
Heat capacity at 298.15 K (cal/mol K): 27.077
Atomization energy at 0 K (kcal/mol): -1414.109101752
Atomization energy at 298.15 K (kcal/mol): -1421.977437103
Atomization enthalpy at 298.15 K (kcal/mol): -1429.680737587
Atomization free energy at 298.15 K (kcal/mol): -1317.168373887