Molecule SMILES: NC1=NNC(OC=N)=N1
Rotational constants A, B, C (GHz): 5.08847, 0.94756, 0.79952
Dipole moment mu (Debye): 1.6686
Isotropic polarizability alpha (Bohr^3): 67.76
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): -0.0049
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 1335.8629
Zero-point vibrational energy (Hartree): 0.102953
Internal energy at 0 K (Hartree): -466.20813
Internal energy at 298.15 K (Hartree): -466.200014
Enthalpy at 298.15 K (Hartree): -466.199069
Free energy at 298.15 K (Hartree): -466.241437
Heat capacity at 298.15 K (cal/mol K): 29.141
Atomization energy at 0 K (kcal/mol): -1369.579180585
Atomization energy at 298.15 K (kcal/mol): -1376.927938484
Atomization enthalpy at 298.15 K (kcal/mol): -1384.631238968
Atomization free energy at 298.15 K (kcal/mol): -1273.111594506