Molecule SMILES: c1coc2c1CNC=N2
Rotational constants A, B, C (GHz): 3.74987, 1.66274, 1.16024
Dipole moment mu (Debye): 3.9769
Isotropic polarizability alpha (Bohr^3): 75.12
HOMO energy (Hartree): -0.1811
LUMO energy (Hartree): -0.006
HOMO-LUMO gap (Hartree): 0.1751
Electronic spatial extent r2 (Bohr^2): 982.79
Zero-point vibrational energy (Hartree): 0.116879
Internal energy at 0 K (Hartree): -416.850886
Internal energy at 298.15 K (Hartree): -416.844249
Enthalpy at 298.15 K (Hartree): -416.843305
Free energy at 298.15 K (Hartree): -416.88208
Heat capacity at 298.15 K (cal/mol K): 25.797
Atomization energy at 0 K (kcal/mol): -1591.560489335
Atomization energy at 298.15 K (kcal/mol): -1600.727768316
Atomization enthalpy at 298.15 K (kcal/mol): -1609.024692314
Atomization free energy at 298.15 K (kcal/mol): -1488.00581661