Molecule SMILES: NC1=NC2=C(O1)N=NO2
Rotational constants A, B, C (GHz): 3.09952, 1.41191, 0.97023
Dipole moment mu (Debye): 6.2024
Isotropic polarizability alpha (Bohr^3): 69.06
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): -0.0882
HOMO-LUMO gap (Hartree): 0.1431
Electronic spatial extent r2 (Bohr^2): 1078.9014
Zero-point vibrational energy (Hartree): 0.065872
Internal energy at 0 K (Hartree): -484.8752
Internal energy at 298.15 K (Hartree): -484.867574
Enthalpy at 298.15 K (Hartree): -484.86663
Free energy at 298.15 K (Hartree): -484.907596
Heat capacity at 298.15 K (cal/mol K): 27.142
Atomization energy at 0 K (kcal/mol): -1173.276167624
Atomization energy at 298.15 K (kcal/mol): -1178.266746701
Atomization enthalpy at 298.15 K (kcal/mol): -1184.191686679
Atomization free energy at 298.15 K (kcal/mol): -1096.345446751