Molecule SMILES: c1coccc1=NO
Rotational constants A, B, C (GHz): 5.29942, 1.56486, 1.20812
Dipole moment mu (Debye): 1.1191
Isotropic polarizability alpha (Bohr^3): 67.42
HOMO energy (Hartree): -0.198
LUMO energy (Hartree): -0.0184
HOMO-LUMO gap (Hartree): 0.1797
Electronic spatial extent r2 (Bohr^2): 912.1028
Zero-point vibrational energy (Hartree): 0.09696
Internal energy at 0 K (Hartree): -398.579695
Internal energy at 298.15 K (Hartree): -398.573169
Enthalpy at 298.15 K (Hartree): -398.572225
Free energy at 298.15 K (Hartree): -398.610316
Heat capacity at 298.15 K (cal/mol K): 24.876
Atomization energy at 0 K (kcal/mol): -1337.504685559
Atomization energy at 298.15 K (kcal/mol): -1344.963885042
Atomization enthalpy at 298.15 K (kcal/mol): -1352.075444539
Atomization free energy at 298.15 K (kcal/mol): -1249.455132715