Molecule SMILES: NC1=NOC(OC=N)=N1
Rotational constants A, B, C (GHz): 7.34684, 0.88916, 0.79396
Dipole moment mu (Debye): 1.761
Isotropic polarizability alpha (Bohr^3): 64.99
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1337.2223
Zero-point vibrational energy (Hartree): 0.089723
Internal energy at 0 K (Hartree): -486.059766
Internal energy at 298.15 K (Hartree): -486.051794
Enthalpy at 298.15 K (Hartree): -486.05085
Free energy at 298.15 K (Hartree): -486.09356
Heat capacity at 298.15 K (cal/mol K): 28.059
Atomization energy at 0 K (kcal/mol): -1288.750373804
Atomization energy at 298.15 K (kcal/mol): -1295.300940255
Atomization enthalpy at 298.15 K (kcal/mol): -1302.411872243
Atomization free energy at 298.15 K (kcal/mol): -1199.325948741