Molecule SMILES: C1NC2=NCCN3C1C23
Rotational constants A, B, C (GHz): 2.94644, 2.03711, 1.52808
Dipole moment mu (Debye): 2.1798
Isotropic polarizability alpha (Bohr^3): 75.22
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): -0.0145
HOMO-LUMO gap (Hartree): 0.2022
Electronic spatial extent r2 (Bohr^2): 895.0206
Zero-point vibrational energy (Hartree): 0.152021
Internal energy at 0 K (Hartree): -398.068276
Internal energy at 298.15 K (Hartree): -398.061919
Enthalpy at 298.15 K (Hartree): -398.060975
Free energy at 298.15 K (Hartree): -398.098623
Heat capacity at 298.15 K (cal/mol K): 26.974
Atomization energy at 0 K (kcal/mol): -1715.361112436
Atomization energy at 298.15 K (kcal/mol): -1727.369752169
Atomization enthalpy at 298.15 K (kcal/mol): -1737.445664182
Atomization free energy at 298.15 K (kcal/mol): -1591.166413683