Molecule SMILES: C1OC2=NCC3NC3C12
Rotational constants A, B, C (GHz): 3.04593, 1.81001, 1.3327
Dipole moment mu (Debye): 4.8311
Isotropic polarizability alpha (Bohr^3): 72.23
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0285
HOMO-LUMO gap (Hartree): 0.2615
Electronic spatial extent r2 (Bohr^2): 952.9172
Zero-point vibrational energy (Hartree): 0.139588
Internal energy at 0 K (Hartree): -417.974567
Internal energy at 298.15 K (Hartree): -417.967892
Enthalpy at 298.15 K (Hartree): -417.966948
Free energy at 298.15 K (Hartree): -418.005495
Heat capacity at 298.15 K (cal/mol K): 26.881
Atomization energy at 0 K (kcal/mol): -1668.82881005
Atomization energy at 298.15 K (kcal/mol): -1679.7493491771
Atomization enthalpy at 298.15 K (kcal/mol): -1689.232265185
Atomization free energy at 298.15 K (kcal/mol): -1551.7362581591