Molecule SMILES: c1c(c(c[nH]1)N(=O)=O)N
Rotational constants A, B, C (GHz): 2.78098, 1.62803, 1.02807
Dipole moment mu (Debye): 5.9334
Isotropic polarizability alpha (Bohr^3): 70.93
HOMO energy (Hartree): -0.2032
LUMO energy (Hartree): -0.0602
HOMO-LUMO gap (Hartree): 0.143
Electronic spatial extent r2 (Bohr^2): 1059.5968
Zero-point vibrational energy (Hartree): 0.102665
Internal energy at 0 K (Hartree): -469.960879
Internal energy at 298.15 K (Hartree): -469.953357
Enthalpy at 298.15 K (Hartree): -469.952413
Free energy at 298.15 K (Hartree): -469.99289
Heat capacity at 298.15 K (cal/mol K): 28.797
Atomization energy at 0 K (kcal/mol): -1375.302062665
Atomization energy at 298.15 K (kcal/mol): -1383.024188419
Atomization enthalpy at 298.15 K (kcal/mol): -1390.728116412
Atomization free energy at 298.15 K (kcal/mol): -1278.381415088