Molecule SMILES: c1cc(oc1N)N(=O)=O
Rotational constants A, B, C (GHz): 4.23071, 1.18065, 0.92368
Dipole moment mu (Debye): 6.9098
Isotropic polarizability alpha (Bohr^3): 72.71
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): -0.0699
HOMO-LUMO gap (Hartree): 0.1527
Electronic spatial extent r2 (Bohr^2): 1156.4736
Zero-point vibrational energy (Hartree): 0.089429
Internal energy at 0 K (Hartree): -489.828048
Internal energy at 298.15 K (Hartree): -489.820534
Enthalpy at 298.15 K (Hartree): -489.81959
Free energy at 298.15 K (Hartree): -489.860316
Heat capacity at 298.15 K (cal/mol K): 27.731
Atomization energy at 0 K (kcal/mol): -1304.2203531811
Atomization energy at 298.15 K (kcal/mol): -1311.058946263
Atomization enthalpy at 298.15 K (kcal/mol): -1318.1698782511
Atomization free energy at 298.15 K (kcal/mol): -1214.19853955