Molecule SMILES: C1C2NC3=C(N=NO3)C12
Rotational constants A, B, C (GHz): 2.69685, 1.63771, 1.09968
Dipole moment mu (Debye): 4.7159
Isotropic polarizability alpha (Bohr^3): 75.07
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): -0.0589
HOMO-LUMO gap (Hartree): 0.161
Electronic spatial extent r2 (Bohr^2): 1033.617
Zero-point vibrational energy (Hartree): 0.10212
Internal energy at 0 K (Hartree): -432.864201
Internal energy at 298.15 K (Hartree): -432.856884
Enthalpy at 298.15 K (Hartree): -432.85594
Free energy at 298.15 K (Hartree): -432.896223
Heat capacity at 298.15 K (cal/mol K): 27.584
Atomization energy at 0 K (kcal/mol): -1451.311600326
Atomization energy at 298.15 K (kcal/mol): -1459.162992934
Atomization enthalpy at 298.15 K (kcal/mol): -1466.866920927
Atomization free energy at 298.15 K (kcal/mol): -1354.6538790201