Molecule SMILES: N=COC1=CNN=N1
Rotational constants A, B, C (GHz): 8.27785, 1.24431, 1.08171
Dipole moment mu (Debye): 3.2421
Isotropic polarizability alpha (Bohr^3): 59.72
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 997.4713
Zero-point vibrational energy (Hartree): 0.085371
Internal energy at 0 K (Hartree): -410.826177
Internal energy at 298.15 K (Hartree): -410.819368
Enthalpy at 298.15 K (Hartree): -410.818423
Free energy at 298.15 K (Hartree): -410.860838
Heat capacity at 298.15 K (cal/mol K): 23.354
Atomization energy at 0 K (kcal/mol): -1182.695077714
Atomization energy at 298.15 K (kcal/mol): -1189.086884388
Atomization enthalpy at 298.15 K (kcal/mol): -1195.604820371
Atomization free energy at 298.15 K (kcal/mol): -1103.197845031