Molecule SMILES: N=C1N=CN=NC=N1
Rotational constants A, B, C (GHz): 3.75353, 2.47172, 1.77793
Dipole moment mu (Debye): 2.6405
Isotropic polarizability alpha (Bohr^3): 59.84
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.1302
HOMO-LUMO gap (Hartree): 0.119
Electronic spatial extent r2 (Bohr^2): 696.9145
Zero-point vibrational energy (Hartree): 0.073265
Internal energy at 0 K (Hartree): -389.702476
Internal energy at 298.15 K (Hartree): -389.696474
Enthalpy at 298.15 K (Hartree): -389.69553
Free energy at 298.15 K (Hartree): -389.732594
Heat capacity at 298.15 K (cal/mol K): 22.052
Atomization energy at 0 K (kcal/mol): -1093.143268324
Atomization energy at 298.15 K (kcal/mol): -1099.152922017
Atomization enthalpy at 298.15 K (kcal/mol): -1105.078489504
Atomization free energy at 298.15 K (kcal/mol): -1017.428659893