Molecule SMILES: N=C1OC2=C(O1)N=NO2
Rotational constants A, B, C (GHz): 3.16135, 1.43301, 0.98605
Dipole moment mu (Debye): 0.6593
Isotropic polarizability alpha (Bohr^3): 64.64
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.1144
HOMO-LUMO gap (Hartree): 0.136
Electronic spatial extent r2 (Bohr^2): 1049.5032
Zero-point vibrational energy (Hartree): 0.053409
Internal energy at 0 K (Hartree): -504.741869
Internal energy at 298.15 K (Hartree): -504.734779
Enthalpy at 298.15 K (Hartree): -504.733835
Free energy at 298.15 K (Hartree): -504.774005
Heat capacity at 298.15 K (cal/mol K): 25.003
Atomization energy at 0 K (kcal/mol): -1101.8807036401
Atomization energy at 298.15 K (kcal/mol): -1106.319074797
Atomization enthalpy at 298.15 K (kcal/mol): -1111.6510187701
Atomization free energy at 298.15 K (kcal/mol): -1031.52439456