Molecule SMILES: N=C1N=COC=NC1=N
Rotational constants A, B, C (GHz): 2.53432, 1.86926, 1.26756
Dipole moment mu (Debye): 4.7224
Isotropic polarizability alpha (Bohr^3): 69.44
HOMO energy (Hartree): -0.2744
LUMO energy (Hartree): -0.0654
HOMO-LUMO gap (Hartree): 0.209
Electronic spatial extent r2 (Bohr^2): 948.0683
Zero-point vibrational energy (Hartree): 0.090994
Internal energy at 0 K (Hartree): -448.929361
Internal energy at 298.15 K (Hartree): -448.922184
Enthalpy at 298.15 K (Hartree): -448.921239
Free energy at 298.15 K (Hartree): -448.961518
Heat capacity at 298.15 K (cal/mol K): 26.17
Atomization energy at 0 K (kcal/mol): -1343.595915422
Atomization energy at 298.15 K (kcal/mol): -1350.645979037
Atomization enthalpy at 298.15 K (kcal/mol): -1357.756283516
Atomization free energy at 298.15 K (kcal/mol): -1253.400281798