Molecule SMILES: c1ccc2c(c1)nno2
Rotational constants A, B, C (GHz): 4.01229, 1.69696, 1.19257
Dipole moment mu (Debye): 3.7382
Isotropic polarizability alpha (Bohr^3): 73.13
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): -0.0664
HOMO-LUMO gap (Hartree): 0.1932
Electronic spatial extent r2 (Bohr^2): 932.1506
Zero-point vibrational energy (Hartree): 0.0924
Internal energy at 0 K (Hartree): -415.645863
Internal energy at 298.15 K (Hartree): -415.640027
Enthalpy at 298.15 K (Hartree): -415.639083
Free energy at 298.15 K (Hartree): -415.675939
Heat capacity at 298.15 K (cal/mol K): 23.522
Atomization energy at 0 K (kcal/mol): -1463.249331542
Atomization energy at 298.15 K (kcal/mol): -1471.142139744
Atomization enthalpy at 298.15 K (kcal/mol): -1478.253071732
Atomization free energy at 298.15 K (kcal/mol): -1372.364065527