Molecule SMILES: NC1=COC2=C1N=NO2
Rotational constants A, B, C (GHz): 2.08424, 1.99518, 1.02158
Dipole moment mu (Debye): 5.224
Isotropic polarizability alpha (Bohr^3): 70.11
HOMO energy (Hartree): -0.2058
LUMO energy (Hartree): -0.0807
HOMO-LUMO gap (Hartree): 0.1251
Electronic spatial extent r2 (Bohr^2): 1043.6044
Zero-point vibrational energy (Hartree): 0.077605
Internal energy at 0 K (Hartree): -468.811545
Internal energy at 298.15 K (Hartree): -468.803861
Enthalpy at 298.15 K (Hartree): -468.802916
Free energy at 298.15 K (Hartree): -468.843908
Heat capacity at 298.15 K (cal/mol K): 27.926
Atomization energy at 0 K (kcal/mol): -1281.9362535731
Atomization energy at 298.15 K (kcal/mol): -1287.779617381
Atomization enthalpy at 298.15 K (kcal/mol): -1294.296925855
Atomization free energy at 298.15 K (kcal/mol): -1198.6074509361