Molecule SMILES: NC1=NC=NC(=N)N=C1
Rotational constants A, B, C (GHz): 3.09686, 1.55421, 1.22114
Dipole moment mu (Debye): 5.5166
Isotropic polarizability alpha (Bohr^3): 74.08
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.0753
HOMO-LUMO gap (Hartree): 0.1693
Electronic spatial extent r2 (Bohr^2): 994.3283
Zero-point vibrational energy (Hartree): 0.10331
Internal energy at 0 K (Hartree): -429.064216
Internal energy at 298.15 K (Hartree): -429.056766
Enthalpy at 298.15 K (Hartree): -429.055822
Free energy at 298.15 K (Hartree): -429.096104
Heat capacity at 298.15 K (cal/mol K): 28.205
Atomization energy at 0 K (kcal/mol): -1415.947703122
Atomization energy at 298.15 K (kcal/mol): -1423.715009524
Atomization enthalpy at 298.15 K (kcal/mol): -1431.418937517
Atomization free energy at 298.15 K (kcal/mol): -1318.845705444