Molecule SMILES: N=C1ON=CC(=N)N=C1
Rotational constants A, B, C (GHz): 3.35264, 1.50565, 1.12477
Dipole moment mu (Debye): 0.9691
Isotropic polarizability alpha (Bohr^3): 73.3
HOMO energy (Hartree): -0.2792
LUMO energy (Hartree): -0.1041
HOMO-LUMO gap (Hartree): 0.1751
Electronic spatial extent r2 (Bohr^2): 1011.9182
Zero-point vibrational energy (Hartree): 0.089465
Internal energy at 0 K (Hartree): -448.872314
Internal energy at 298.15 K (Hartree): -448.864975
Enthalpy at 298.15 K (Hartree): -448.864031
Free energy at 298.15 K (Hartree): -448.904778
Heat capacity at 298.15 K (cal/mol K): 26.857
Atomization energy at 0 K (kcal/mol): -1307.798409499
Atomization energy at 298.15 K (kcal/mol): -1314.746816656
Atomization enthalpy at 298.15 K (kcal/mol): -1321.857748644
Atomization free energy at 298.15 K (kcal/mol): -1217.795421138