Molecule SMILES: c1ccc(cc1)N(=O)=O
Rotational constants A, B, C (GHz): 3.98259, 1.28876, 0.97368
Dipole moment mu (Debye): 4.3882
Isotropic polarizability alpha (Bohr^3): 74.75
HOMO energy (Hartree): -0.2785
LUMO energy (Hartree): -0.0859
HOMO-LUMO gap (Hartree): 0.1926
Electronic spatial extent r2 (Bohr^2): 1116.0039
Zero-point vibrational energy (Hartree): 0.103127
Internal energy at 0 K (Hartree): -436.678761
Internal energy at 298.15 K (Hartree): -436.671998
Enthalpy at 298.15 K (Hartree): -436.671053
Free energy at 298.15 K (Hartree): -436.710543
Heat capacity at 298.15 K (cal/mol K): 25.615
Atomization energy at 0 K (kcal/mol): -1495.821441205
Atomization energy at 298.15 K (kcal/mol): -1504.021101308
Atomization enthalpy at 298.15 K (kcal/mol): -1511.724401792
Atomization free energy at 298.15 K (kcal/mol): -1399.373307905