Molecule SMILES: OC1C=CC2=C1C=NO2
Rotational constants A, B, C (GHz): 3.36766, 1.57663, 1.12169
Dipole moment mu (Debye): 2.6676
Isotropic polarizability alpha (Bohr^3): 69.53
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): -0.0533
HOMO-LUMO gap (Hartree): 0.1778
Electronic spatial extent r2 (Bohr^2): 1002.6589
Zero-point vibrational energy (Hartree): 0.102765
Internal energy at 0 K (Hartree): -436.666444
Internal energy at 298.15 K (Hartree): -436.659724
Enthalpy at 298.15 K (Hartree): -436.65878
Free energy at 298.15 K (Hartree): -436.697607
Heat capacity at 298.15 K (cal/mol K): 26.102
Atomization energy at 0 K (kcal/mol): -1488.0924128521
Atomization energy at 298.15 K (kcal/mol): -1496.319055842
Atomization enthalpy at 298.15 K (kcal/mol): -1504.022983835
Atomization free energy at 298.15 K (kcal/mol): -1391.2558514811