Molecule SMILES: N=C1OC=NC=NC1=N
Rotational constants A, B, C (GHz): 2.48354, 1.93655, 1.32806
Dipole moment mu (Debye): 3.2554
Isotropic polarizability alpha (Bohr^3): 69.12
HOMO energy (Hartree): -0.2712
LUMO energy (Hartree): -0.078
HOMO-LUMO gap (Hartree): 0.1932
Electronic spatial extent r2 (Bohr^2): 926.4909
Zero-point vibrational energy (Hartree): 0.090814
Internal energy at 0 K (Hartree): -448.929974
Internal energy at 298.15 K (Hartree): -448.922772
Enthalpy at 298.15 K (Hartree): -448.921827
Free energy at 298.15 K (Hartree): -448.962103
Heat capacity at 298.15 K (cal/mol K): 26.216
Atomization energy at 0 K (kcal/mol): -1343.980578439
Atomization energy at 298.15 K (kcal/mol): -1351.014954329
Atomization enthalpy at 298.15 K (kcal/mol): -1358.125258808
Atomization free energy at 298.15 K (kcal/mol): -1253.767374563