Molecule SMILES: Cc1cc2c([nH]1)nno2
Rotational constants A, B, C (GHz): 5.30642, 1.27552, 1.03497
Dipole moment mu (Debye): 5.7236
Isotropic polarizability alpha (Bohr^3): 73.09
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): -0.0374
HOMO-LUMO gap (Hartree): 0.1873
Electronic spatial extent r2 (Bohr^2): 1080.3468
Zero-point vibrational energy (Hartree): 0.101978
Internal energy at 0 K (Hartree): -432.860105
Internal energy at 298.15 K (Hartree): -432.852825
Enthalpy at 298.15 K (Hartree): -432.85188
Free energy at 298.15 K (Hartree): -432.891841
Heat capacity at 298.15 K (cal/mol K): 27.319
Atomization energy at 0 K (kcal/mol): -1448.741323462
Atomization energy at 298.15 K (kcal/mol): -1456.615933903
Atomization enthalpy at 298.15 K (kcal/mol): -1464.319234387
Atomization free energy at 298.15 K (kcal/mol): -1351.9041345821