Molecule SMILES: c1cc2c(cno2)nc1
Rotational constants A, B, C (GHz): 4.05316, 1.71533, 1.20526
Dipole moment mu (Debye): 2.6347
Isotropic polarizability alpha (Bohr^3): 72.45
HOMO energy (Hartree): -0.2655
LUMO energy (Hartree): -0.0638
HOMO-LUMO gap (Hartree): 0.2017
Electronic spatial extent r2 (Bohr^2): 924.7409
Zero-point vibrational energy (Hartree): 0.093337
Internal energy at 0 K (Hartree): -415.648902
Internal energy at 298.15 K (Hartree): -415.643226
Enthalpy at 298.15 K (Hartree): -415.642282
Free energy at 298.15 K (Hartree): -415.678896
Heat capacity at 298.15 K (cal/mol K): 22.788
Atomization energy at 0 K (kcal/mol): -1465.1563313931
Atomization energy at 298.15 K (kcal/mol): -1473.149541035
Atomization enthalpy at 298.15 K (kcal/mol): -1480.260473023
Atomization free energy at 298.15 K (kcal/mol): -1374.2196096401