Molecule SMILES: NC1=C(O)C(=N)N=NN1
Rotational constants A, B, C (GHz): 2.41835, 1.93168, 1.07653
Dipole moment mu (Debye): 4.5806
Isotropic polarizability alpha (Bohr^3): 72.9
HOMO energy (Hartree): -0.2013
LUMO energy (Hartree): -0.0477
HOMO-LUMO gap (Hartree): 0.1536
Electronic spatial extent r2 (Bohr^2): 1024.0788
Zero-point vibrational energy (Hartree): 0.102786
Internal energy at 0 K (Hartree): -466.165138
Internal energy at 298.15 K (Hartree): -466.157381
Enthalpy at 298.15 K (Hartree): -466.156436
Free energy at 298.15 K (Hartree): -466.197154
Heat capacity at 298.15 K (cal/mol K): 29.555
Atomization energy at 0 K (kcal/mol): -1342.601313657
Atomization energy at 298.15 K (kcal/mol): -1350.175347287
Atomization enthalpy at 298.15 K (kcal/mol): -1357.878647771
Atomization free energy at 298.15 K (kcal/mol): -1245.3236134591