Molecule SMILES: NC1=NC(=N)N=NO1
Rotational constants A, B, C (GHz): 2.41248, 1.31927, 0.88304
Dipole moment mu (Debye): 2.3363
Isotropic polarizability alpha (Bohr^3): 54.63
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): -0.0178
HOMO-LUMO gap (Hartree): 0.2421
Electronic spatial extent r2 (Bohr^2): 1184.2259
Zero-point vibrational energy (Hartree): 0.066608
Internal energy at 0 K (Hartree): -426.979751
Internal energy at 298.15 K (Hartree): -426.96908
Enthalpy at 298.15 K (Hartree): -426.968136
Free energy at 298.15 K (Hartree): -427.020372
Heat capacity at 298.15 K (cal/mol K): 31.067
Atomization energy at 0 K (kcal/mol): -1130.459973536
Atomization energy at 298.15 K (kcal/mol): -1133.539160199
Atomization enthalpy at 298.15 K (kcal/mol): -1139.464727686
Atomization free energy at 298.15 K (kcal/mol): -1061.08006846