Molecule SMILES: C1OC23CNC2=NCC13
Rotational constants A, B, C (GHz): 2.68894, 2.05377, 1.36512
Dipole moment mu (Debye): 2.7624
Isotropic polarizability alpha (Bohr^3): 73.17
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2325
Electronic spatial extent r2 (Bohr^2): 937.9875
Zero-point vibrational energy (Hartree): 0.13879
Internal energy at 0 K (Hartree): -417.955562
Internal energy at 298.15 K (Hartree): -417.948718
Enthalpy at 298.15 K (Hartree): -417.947773
Free energy at 298.15 K (Hartree): -417.986747
Heat capacity at 298.15 K (cal/mol K): 27.215
Atomization energy at 0 K (kcal/mol): -1656.903001505
Atomization energy at 298.15 K (kcal/mol): -1667.7174916111
Atomization enthalpy at 298.15 K (kcal/mol): -1677.19978011
Atomization free energy at 298.15 K (kcal/mol): -1539.971719427