Molecule SMILES: CC1C=CC2=C1C=NO2
Rotational constants A, B, C (GHz): 3.2843, 1.58867, 1.1333
Dipole moment mu (Debye): 3.8735
Isotropic polarizability alpha (Bohr^3): 77.13
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): -0.0379
HOMO-LUMO gap (Hartree): 0.186
Electronic spatial extent r2 (Bohr^2): 1041.9593
Zero-point vibrational energy (Hartree): 0.12634
Internal energy at 0 K (Hartree): -400.748471
Internal energy at 298.15 K (Hartree): -400.741509
Enthalpy at 298.15 K (Hartree): -400.740564
Free energy at 298.15 K (Hartree): -400.779808
Heat capacity at 298.15 K (cal/mol K): 27.286
Atomization energy at 0 K (kcal/mol): -1675.8983264441
Atomization energy at 298.15 K (kcal/mol): -1685.7508452531
Atomization enthalpy at 298.15 K (kcal/mol): -1694.640137747
Atomization free energy at 298.15 K (kcal/mol): -1566.0560135391