Molecule SMILES: NC1=NOC2=C1N=NO2
Rotational constants A, B, C (GHz): 2.11176, 2.00678, 1.03057
Dipole moment mu (Debye): 5.4788
Isotropic polarizability alpha (Bohr^3): 66.32
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.1001
HOMO-LUMO gap (Hartree): 0.1423
Electronic spatial extent r2 (Bohr^2): 1020.548
Zero-point vibrational energy (Hartree): 0.065784
Internal energy at 0 K (Hartree): -484.84275
Internal energy at 298.15 K (Hartree): -484.835303
Enthalpy at 298.15 K (Hartree): -484.834359
Free energy at 298.15 K (Hartree): -484.874944
Heat capacity at 298.15 K (cal/mol K): 26.843
Atomization energy at 0 K (kcal/mol): -1152.913500574
Atomization energy at 298.15 K (kcal/mol): -1158.016403762
Atomization enthalpy at 298.15 K (kcal/mol): -1163.94134374
Atomization free energy at 298.15 K (kcal/mol): -1075.8560228831