Molecule SMILES: COC1=NC(=N)NN=N1
Rotational constants A, B, C (GHz): 3.10741, 1.44569, 0.99283
Dipole moment mu (Debye): 1.8387
Isotropic polarizability alpha (Bohr^3): 69.27
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.0802
HOMO-LUMO gap (Hartree): 0.1684
Electronic spatial extent r2 (Bohr^2): 1114.9372
Zero-point vibrational energy (Hartree): 0.102514
Internal energy at 0 K (Hartree): -466.167226
Internal energy at 298.15 K (Hartree): -466.159572
Enthalpy at 298.15 K (Hartree): -466.158628
Free energy at 298.15 K (Hartree): -466.199776
Heat capacity at 298.15 K (cal/mol K): 27.654
Atomization energy at 0 K (kcal/mol): -1343.911552449
Atomization energy at 298.15 K (kcal/mol): -1351.5502195061
Atomization enthalpy at 298.15 K (kcal/mol): -1359.2541474991
Atomization free energy at 298.15 K (kcal/mol): -1246.968942057