Molecule SMILES: N=C1ON=NC(C=O)=N1
Rotational constants A, B, C (GHz): 3.30089, 1.36205, 0.96984
Dipole moment mu (Debye): 2.4744
Isotropic polarizability alpha (Bohr^3): 64.05
HOMO energy (Hartree): -0.2852
LUMO energy (Hartree): -0.1524
HOMO-LUMO gap (Hartree): 0.1328
Electronic spatial extent r2 (Bohr^2): 1083.7878
Zero-point vibrational energy (Hartree): 0.063378
Internal energy at 0 K (Hartree): -484.800728
Internal energy at 298.15 K (Hartree): -484.79317
Enthalpy at 298.15 K (Hartree): -484.792226
Free energy at 298.15 K (Hartree): -484.833884
Heat capacity at 298.15 K (cal/mol K): 26.069
Atomization energy at 0 K (kcal/mol): -1126.544317376
Atomization energy at 298.15 K (kcal/mol): -1131.577567065
Atomization enthalpy at 298.15 K (kcal/mol): -1137.502507043
Atomization free energy at 298.15 K (kcal/mol): -1050.090503343