Molecule SMILES: N=C1CC2=C(O1)N=NO2
Rotational constants A, B, C (GHz): 5.0561, 1.35585, 1.0763
Dipole moment mu (Debye): 2.3222
Isotropic polarizability alpha (Bohr^3): 62.67
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.0621
HOMO-LUMO gap (Hartree): 0.1884
Electronic spatial extent r2 (Bohr^2): 998.9012
Zero-point vibrational energy (Hartree): 0.0781
Internal energy at 0 K (Hartree): -468.769371
Internal energy at 298.15 K (Hartree): -468.762881
Enthalpy at 298.15 K (Hartree): -468.761937
Free energy at 298.15 K (Hartree): -468.800408
Heat capacity at 298.15 K (cal/mol K): 24.563
Atomization energy at 0 K (kcal/mol): -1255.471689007
Atomization energy at 298.15 K (kcal/mol): -1262.064298561
Atomization enthalpy at 298.15 K (kcal/mol): -1268.582234544
Atomization free energy at 298.15 K (kcal/mol): -1171.310809436