Molecule SMILES: O=C1OC2=C(O1)N=NO2
Rotational constants A, B, C (GHz): 3.16979, 1.43255, 0.98665
Dipole moment mu (Debye): 2.6687
Isotropic polarizability alpha (Bohr^3): 58.86
HOMO energy (Hartree): -0.2671
LUMO energy (Hartree): -0.1239
HOMO-LUMO gap (Hartree): 0.1432
Electronic spatial extent r2 (Bohr^2): 1029.2344
Zero-point vibrational energy (Hartree): 0.041457
Internal energy at 0 K (Hartree): -524.64723
Internal energy at 298.15 K (Hartree): -524.640346
Enthalpy at 298.15 K (Hartree): -524.639402
Free energy at 298.15 K (Hartree): -524.679222
Heat capacity at 298.15 K (cal/mol K): 23.845
Atomization energy at 0 K (kcal/mol): -1054.7648178841
Atomization energy at 298.15 K (kcal/mol): -1058.443903151
Atomization enthalpy at 298.15 K (kcal/mol): -1063.1828511191
Atomization free energy at 298.15 K (kcal/mol): -991.0557116411