Molecule SMILES: N=C1OC2=C(O1)C=NN2
Rotational constants A, B, C (GHz): 5.45045, 1.37211, 1.09616
Dipole moment mu (Debye): 2.91
Isotropic polarizability alpha (Bohr^3): 62.6
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 986.3036
Zero-point vibrational energy (Hartree): 0.08037
Internal energy at 0 K (Hartree): -468.798187
Internal energy at 298.15 K (Hartree): -468.791897
Enthalpy at 298.15 K (Hartree): -468.790953
Free energy at 298.15 K (Hartree): -468.828928
Heat capacity at 298.15 K (cal/mol K): 24.204
Atomization energy at 0 K (kcal/mol): -1273.553988351
Atomization energy at 298.15 K (kcal/mol): -1280.272099705
Atomization enthalpy at 298.15 K (kcal/mol): -1286.790035688
Atomization free energy at 298.15 K (kcal/mol): -1189.207366116