Molecule SMILES: Cc1c2c([nH]n1)nno2
Rotational constants A, B, C (GHz): 3.54616, 1.65064, 1.13428
Dipole moment mu (Debye): 2.557
Isotropic polarizability alpha (Bohr^3): 66.85
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): -0.0633
HOMO-LUMO gap (Hartree): 0.1948
Electronic spatial extent r2 (Bohr^2): 981.6803
Zero-point vibrational energy (Hartree): 0.09061
Internal energy at 0 K (Hartree): -448.890554
Internal energy at 298.15 K (Hartree): -448.883542
Enthalpy at 298.15 K (Hartree): -448.882598
Free energy at 298.15 K (Hartree): -448.922056
Heat capacity at 298.15 K (cal/mol K): 26.009
Atomization energy at 0 K (kcal/mol): -1319.244173659
Atomization energy at 298.15 K (kcal/mol): -1326.397776259
Atomization enthalpy at 298.15 K (kcal/mol): -1333.508708247
Atomization free energy at 298.15 K (kcal/mol): -1228.63752164