Molecule SMILES: c1cc2c(nc1)nno2
Rotational constants A, B, C (GHz): 4.04476, 1.75647, 1.22465
Dipole moment mu (Debye): 4.2324
Isotropic polarizability alpha (Bohr^3): 69.37
HOMO energy (Hartree): -0.2728
LUMO energy (Hartree): -0.0843
HOMO-LUMO gap (Hartree): 0.1885
Electronic spatial extent r2 (Bohr^2): 898.2152
Zero-point vibrational energy (Hartree): 0.080338
Internal energy at 0 K (Hartree): -431.69135
Internal energy at 298.15 K (Hartree): -431.685553
Enthalpy at 298.15 K (Hartree): -431.684609
Free energy at 298.15 K (Hartree): -431.721423
Heat capacity at 298.15 K (cal/mol K): 22.791
Atomization energy at 0 K (kcal/mol): -1343.188662081
Atomization energy at 298.15 K (kcal/mol): -1350.216762881
Atomization enthalpy at 298.15 K (kcal/mol): -1356.734698864
Atomization free energy at 298.15 K (kcal/mol): -1258.678887506