Molecule SMILES: N=C1OC=NC(=N)C=N1
Rotational constants A, B, C (GHz): 3.22854, 1.5265, 1.14547
Dipole moment mu (Debye): 3.0566
Isotropic polarizability alpha (Bohr^3): 71.67
HOMO energy (Hartree): -0.2733
LUMO energy (Hartree): -0.0871
HOMO-LUMO gap (Hartree): 0.1862
Electronic spatial extent r2 (Bohr^2): 1005.4637
Zero-point vibrational energy (Hartree): 0.090673
Internal energy at 0 K (Hartree): -448.9293
Internal energy at 298.15 K (Hartree): -448.922104
Enthalpy at 298.15 K (Hartree): -448.92116
Free energy at 298.15 K (Hartree): -448.961912
Heat capacity at 298.15 K (cal/mol K): 26.263
Atomization energy at 0 K (kcal/mol): -1343.557637373
Atomization energy at 298.15 K (kcal/mol): -1350.595778317
Atomization enthalpy at 298.15 K (kcal/mol): -1357.706710305
Atomization free energy at 298.15 K (kcal/mol): -1253.647520344