Molecule SMILES: c1cc([nH]c1N)N(=O)=O
Rotational constants A, B, C (GHz): 4.25425, 1.13698, 0.89813
Dipole moment mu (Debye): 6.6619
Isotropic polarizability alpha (Bohr^3): 76.85
HOMO energy (Hartree): -0.2119
LUMO energy (Hartree): -0.0626
HOMO-LUMO gap (Hartree): 0.1494
Electronic spatial extent r2 (Bohr^2): 1195.2083
Zero-point vibrational energy (Hartree): 0.102199
Internal energy at 0 K (Hartree): -469.964532
Internal energy at 298.15 K (Hartree): -469.956814
Enthalpy at 298.15 K (Hartree): -469.95587
Free energy at 298.15 K (Hartree): -469.996854
Heat capacity at 298.15 K (cal/mol K): 28.885
Atomization energy at 0 K (kcal/mol): -1377.594353042
Atomization energy at 298.15 K (kcal/mol): -1385.193487032
Atomization enthalpy at 298.15 K (kcal/mol): -1392.8974150251
Atomization free energy at 298.15 K (kcal/mol): -1280.868860764