Molecule SMILES: c1cccc(=NO)cc1
Rotational constants A, B, C (GHz): 3.51089, 1.23681, 0.91461
Dipole moment mu (Debye): 1.237
Isotropic polarizability alpha (Bohr^3): 90.77
HOMO energy (Hartree): -0.1925
LUMO energy (Hartree): -0.0664
HOMO-LUMO gap (Hartree): 0.1261
Electronic spatial extent r2 (Bohr^2): 1212.7176
Zero-point vibrational energy (Hartree): 0.126654
Internal energy at 0 K (Hartree): -400.735151
Internal energy at 298.15 K (Hartree): -400.727601
Enthalpy at 298.15 K (Hartree): -400.726657
Free energy at 298.15 K (Hartree): -400.767432
Heat capacity at 298.15 K (cal/mol K): 29.239
Atomization energy at 0 K (kcal/mol): -1667.539906564
Atomization energy at 298.15 K (kcal/mol): -1677.0234500811
Atomization enthalpy at 298.15 K (kcal/mol): -1685.913370084
Atomization free energy at 298.15 K (kcal/mol): -1558.289962155