Molecule SMILES: C1OC2=NCCN3C1C23
Rotational constants A, B, C (GHz): 3.01341, 2.05239, 1.52537
Dipole moment mu (Debye): 2.2239
Isotropic polarizability alpha (Bohr^3): 71.57
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0116
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 877.8572
Zero-point vibrational energy (Hartree): 0.139129
Internal energy at 0 K (Hartree): -417.951474
Internal energy at 298.15 K (Hartree): -417.945136
Enthalpy at 298.15 K (Hartree): -417.944192
Free energy at 298.15 K (Hartree): -417.981912
Heat capacity at 298.15 K (cal/mol K): 26.284
Atomization energy at 0 K (kcal/mol): -1654.3377447131
Atomization energy at 298.15 K (kcal/mol): -1665.469754373
Atomization enthalpy at 298.15 K (kcal/mol): -1674.952670381
Atomization free energy at 298.15 K (kcal/mol): -1536.937713412