Molecule SMILES: NC1=C(OC=N)N=NN1
Rotational constants A, B, C (GHz): 3.44728, 1.15502, 0.87316
Dipole moment mu (Debye): 3.6403
Isotropic polarizability alpha (Bohr^3): 68.45
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): -0.0064
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 1236.4196
Zero-point vibrational energy (Hartree): 0.1022
Internal energy at 0 K (Hartree): -466.167486
Internal energy at 298.15 K (Hartree): -466.159204
Enthalpy at 298.15 K (Hartree): -466.158259
Free energy at 298.15 K (Hartree): -466.201349
Heat capacity at 298.15 K (cal/mol K): 29.128
Atomization energy at 0 K (kcal/mol): -1344.074704789
Atomization energy at 298.15 K (kcal/mol): -1351.319296194
Atomization enthalpy at 298.15 K (kcal/mol): -1359.022596678
Atomization free energy at 298.15 K (kcal/mol): -1247.956013714