Molecule SMILES: OC1=NN(C=O)C(=N)O1
Rotational constants A, B, C (GHz): 2.76731, 1.48101, 0.96471
Dipole moment mu (Debye): 5.7343
Isotropic polarizability alpha (Bohr^3): 60.83
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.212
Electronic spatial extent r2 (Bohr^2): 1094.2055
Zero-point vibrational energy (Hartree): 0.077264
Internal energy at 0 K (Hartree): -505.965366
Internal energy at 298.15 K (Hartree): -505.957794
Enthalpy at 298.15 K (Hartree): -505.95685
Free energy at 298.15 K (Hartree): -505.997757
Heat capacity at 298.15 K (cal/mol K): 27.229
Atomization energy at 0 K (kcal/mol): -1241.7844626991
Atomization energy at 298.15 K (kcal/mol): -1247.697480006
Atomization enthalpy at 298.15 K (kcal/mol): -1254.215415989
Atomization free energy at 298.15 K (kcal/mol): -1158.217206642