Molecule SMILES: NC1=NN(C=O)C(=N)O1
Rotational constants A, B, C (GHz): 2.74817, 1.48292, 0.96397
Dipole moment mu (Debye): 5.7343
Isotropic polarizability alpha (Bohr^3): 65.63
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.2061
Electronic spatial extent r2 (Bohr^2): 1115.7228
Zero-point vibrational energy (Hartree): 0.089935
Internal energy at 0 K (Hartree): -486.094233
Internal energy at 298.15 K (Hartree): -486.086486
Enthalpy at 298.15 K (Hartree): -486.085542
Free energy at 298.15 K (Hartree): -486.126674
Heat capacity at 298.15 K (cal/mol K): 28.4
Atomization energy at 0 K (kcal/mol): -1310.378726507
Atomization energy at 298.15 K (kcal/mol): -1317.070482483
Atomization enthalpy at 298.15 K (kcal/mol): -1324.181414471
Atomization free energy at 298.15 K (kcal/mol): -1220.105281767