Molecule SMILES: N=C1NN=CC(=N)N=C1
Rotational constants A, B, C (GHz): 3.4335, 1.42005, 1.00457
Dipole moment mu (Debye): 2.3856
Isotropic polarizability alpha (Bohr^3): 79.89
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.088
HOMO-LUMO gap (Hartree): 0.1606
Electronic spatial extent r2 (Bohr^2): 1092.1457
Zero-point vibrational energy (Hartree): 0.103734
Internal energy at 0 K (Hartree): -429.023692
Internal energy at 298.15 K (Hartree): -429.016315
Enthalpy at 298.15 K (Hartree): -429.015371
Free energy at 298.15 K (Hartree): -429.056942
Heat capacity at 298.15 K (cal/mol K): 27.26
Atomization energy at 0 K (kcal/mol): -1390.518528406
Atomization energy at 298.15 K (kcal/mol): -1398.331642965
Atomization enthalpy at 298.15 K (kcal/mol): -1406.035570958
Atomization free energy at 298.15 K (kcal/mol): -1294.271197986