Molecule SMILES: Cc1c2c(n[nH]1)nno2
Rotational constants A, B, C (GHz): 3.52814, 1.65164, 1.13297
Dipole moment mu (Debye): 5.2762
Isotropic polarizability alpha (Bohr^3): 68.29
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0646
HOMO-LUMO gap (Hartree): 0.1778
Electronic spatial extent r2 (Bohr^2): 982.6256
Zero-point vibrational energy (Hartree): 0.090346
Internal energy at 0 K (Hartree): -448.890344
Internal energy at 298.15 K (Hartree): -448.883126
Enthalpy at 298.15 K (Hartree): -448.882182
Free energy at 298.15 K (Hartree): -448.922986
Heat capacity at 298.15 K (cal/mol K): 26.128
Atomization energy at 0 K (kcal/mol): -1319.112396769
Atomization energy at 298.15 K (kcal/mol): -1326.136732515
Atomization enthalpy at 298.15 K (kcal/mol): -1333.247664503
Atomization free energy at 298.15 K (kcal/mol): -1229.22110501