Molecule SMILES: CN1N=NC2=C1ON=N2
Rotational constants A, B, C (GHz): 3.69746, 1.3492, 0.99474
Dipole moment mu (Debye): 0.8331
Isotropic polarizability alpha (Bohr^3): 72.87
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.0988
HOMO-LUMO gap (Hartree): 0.1467
Electronic spatial extent r2 (Bohr^2): 1079.1853
Zero-point vibrational energy (Hartree): 0.077127
Internal energy at 0 K (Hartree): -464.959541
Internal energy at 298.15 K (Hartree): -464.951718
Enthalpy at 298.15 K (Hartree): -464.950774
Free energy at 298.15 K (Hartree): -464.992603
Heat capacity at 298.15 K (cal/mol K): 26.752
Atomization energy at 0 K (kcal/mol): -1213.929965698
Atomization energy at 298.15 K (kcal/mol): -1219.685478246
Atomization enthalpy at 298.15 K (kcal/mol): -1226.203414229
Atomization free energy at 298.15 K (kcal/mol): -1130.679601686