Molecule SMILES: NC1=NC(=N)N=CO1
Rotational constants A, B, C (GHz): 4.20826, 2.0375, 1.37354
Dipole moment mu (Debye): 5.5909
Isotropic polarizability alpha (Bohr^3): 60.79
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0322
HOMO-LUMO gap (Hartree): 0.2066
Electronic spatial extent r2 (Bohr^2): 816.7225
Zero-point vibrational energy (Hartree): 0.086278
Internal energy at 0 K (Hartree): -410.878529
Internal energy at 298.15 K (Hartree): -410.871993
Enthalpy at 298.15 K (Hartree): -410.871049
Free energy at 298.15 K (Hartree): -410.909357
Heat capacity at 298.15 K (cal/mol K): 24.293
Atomization energy at 0 K (kcal/mol): -1215.546428882
Atomization energy at 298.15 K (kcal/mol): -1222.109545513
Atomization enthalpy at 298.15 K (kcal/mol): -1228.628109005
Atomization free energy at 298.15 K (kcal/mol): -1133.643954202