Molecule SMILES: NC1=CNC=NC1=N
Rotational constants A, B, C (GHz): 3.47421, 2.34748, 1.4026
Dipole moment mu (Debye): 5.177
Isotropic polarizability alpha (Bohr^3): 70.44
HOMO energy (Hartree): -0.1852
LUMO energy (Hartree): -0.0011
HOMO-LUMO gap (Hartree): 0.1841
Electronic spatial extent r2 (Bohr^2): 823.8058
Zero-point vibrational energy (Hartree): 0.110996
Internal energy at 0 K (Hartree): -374.941578
Internal energy at 298.15 K (Hartree): -374.934875
Enthalpy at 298.15 K (Hartree): -374.933931
Free energy at 298.15 K (Hartree): -374.972078
Heat capacity at 298.15 K (cal/mol K): 26.39
Atomization energy at 0 K (kcal/mol): -1391.443476672
Atomization energy at 298.15 K (kcal/mol): -1399.679532297
Atomization enthalpy at 298.15 K (kcal/mol): -1407.384087799
Atomization free energy at 298.15 K (kcal/mol): -1296.22024094