Molecule SMILES: N=C1OC=NC(C=O)=N1
Rotational constants A, B, C (GHz): 3.32279, 1.36155, 0.9658
Dipole moment mu (Debye): 5.1084
Isotropic polarizability alpha (Bohr^3): 66.47
HOMO energy (Hartree): -0.2771
LUMO energy (Hartree): -0.1192
HOMO-LUMO gap (Hartree): 0.1579
Electronic spatial extent r2 (Bohr^2): 1098.8082
Zero-point vibrational energy (Hartree): 0.077495
Internal energy at 0 K (Hartree): -468.828022
Internal energy at 298.15 K (Hartree): -468.820696
Enthalpy at 298.15 K (Hartree): -468.819752
Free energy at 298.15 K (Hartree): -468.86078
Heat capacity at 298.15 K (cal/mol K): 25.691
Atomization energy at 0 K (kcal/mol): -1292.275719366
Atomization energy at 298.15 K (kcal/mol): -1298.3437313961
Atomization enthalpy at 298.15 K (kcal/mol): -1304.861667379
Atomization free energy at 298.15 K (kcal/mol): -1209.194782784