Molecule SMILES: c1c2c(nno2)on1
Rotational constants A, B, C (GHz): 5.72947, 2.30175, 1.64207
Dipole moment mu (Debye): 2.136
Isotropic polarizability alpha (Bohr^3): 51
HOMO energy (Hartree): -0.2864
LUMO energy (Hartree): -0.094
HOMO-LUMO gap (Hartree): 0.1925
Electronic spatial extent r2 (Bohr^2): 662.7223
Zero-point vibrational energy (Hartree): 0.049846
Internal energy at 0 K (Hartree): -429.436286
Internal energy at 298.15 K (Hartree): -429.431255
Enthalpy at 298.15 K (Hartree): -429.430311
Free energy at 298.15 K (Hartree): -429.465392
Heat capacity at 298.15 K (cal/mol K): 18.8
Atomization energy at 0 K (kcal/mol): -950.648524604
Atomization energy at 298.15 K (kcal/mol): -955.490384048
Atomization enthalpy at 298.15 K (kcal/mol): -960.229959525
Atomization free energy at 298.15 K (kcal/mol): -887.774005331