Molecule SMILES: N=C1NCC2=C1N=NO2
Rotational constants A, B, C (GHz): 2.14518, 1.9267, 1.02259
Dipole moment mu (Debye): 3.6287
Isotropic polarizability alpha (Bohr^3): 74.28
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0767
HOMO-LUMO gap (Hartree): 0.1635
Electronic spatial extent r2 (Bohr^2): 1058.1346
Zero-point vibrational energy (Hartree): 0.089873
Internal energy at 0 K (Hartree): -448.939516
Internal energy at 298.15 K (Hartree): -448.931738
Enthalpy at 298.15 K (Hartree): -448.930794
Free energy at 298.15 K (Hartree): -448.97214
Heat capacity at 298.15 K (cal/mol K): 28.027
Atomization energy at 0 K (kcal/mol): -1349.968269317
Atomization energy at 298.15 K (kcal/mol): -1356.641200023
Atomization enthalpy at 298.15 K (kcal/mol): -1363.752132011
Atomization free energy at 298.15 K (kcal/mol): -1260.065682396