Molecule SMILES: N=C1OCC2=C1N=NO2
Rotational constants A, B, C (GHz): 2.17178, 1.92431, 1.02693
Dipole moment mu (Debye): 1.6222
Isotropic polarizability alpha (Bohr^3): 70.58
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): -0.0877
HOMO-LUMO gap (Hartree): 0.1681
Electronic spatial extent r2 (Bohr^2): 1039.2352
Zero-point vibrational energy (Hartree): 0.077632
Internal energy at 0 K (Hartree): -468.817136
Internal energy at 298.15 K (Hartree): -468.809703
Enthalpy at 298.15 K (Hartree): -468.808759
Free energy at 298.15 K (Hartree): -468.84959
Heat capacity at 298.15 K (cal/mol K): 26.451
Atomization energy at 0 K (kcal/mol): -1285.444656392
Atomization energy at 298.15 K (kcal/mol): -1291.4455249591
Atomization enthalpy at 298.15 K (kcal/mol): -1297.963460942
Atomization free energy at 298.15 K (kcal/mol): -1202.172957074