Molecule SMILES: c1ccc2c(c1)cno2
Rotational constants A, B, C (GHz): 4.01492, 1.6547, 1.17177
Dipole moment mu (Debye): 3.0229
Isotropic polarizability alpha (Bohr^3): 76.56
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0447
HOMO-LUMO gap (Hartree): 0.2032
Electronic spatial extent r2 (Bohr^2): 960.8868
Zero-point vibrational energy (Hartree): 0.105075
Internal energy at 0 K (Hartree): -399.603982
Internal energy at 298.15 K (Hartree): -399.598143
Enthalpy at 298.15 K (Hartree): -399.597199
Free energy at 298.15 K (Hartree): -399.634071
Heat capacity at 298.15 K (cal/mol K): 23.84
Atomization energy at 0 K (kcal/mol): -1585.572798457
Atomization energy at 298.15 K (kcal/mol): -1594.3529043851
Atomization enthalpy at 298.15 K (kcal/mol): -1602.056832378
Atomization free energy at 298.15 K (kcal/mol): -1488.318316092