Molecule SMILES: c1c(non1)N(=O)=O
Rotational constants A, B, C (GHz): 5.65943, 1.70111, 1.30796
Dipole moment mu (Debye): 2.0828
Isotropic polarizability alpha (Bohr^3): 48.13
HOMO energy (Hartree): -0.3254
LUMO energy (Hartree): -0.1226
HOMO-LUMO gap (Hartree): 0.2028
Electronic spatial extent r2 (Bohr^2): 800.8618
Zero-point vibrational energy (Hartree): 0.048319
Internal energy at 0 K (Hartree): -466.511716
Internal energy at 298.15 K (Hartree): -466.505862
Enthalpy at 298.15 K (Hartree): -466.504918
Free energy at 298.15 K (Hartree): -466.542569
Heat capacity at 298.15 K (cal/mol K): 19.982
Atomization energy at 0 K (kcal/mol): -861.305675711
Atomization energy at 298.15 K (kcal/mol): -865.6304677389
Atomization enthalpy at 298.15 K (kcal/mol): -870.3700432159
Atomization free energy at 298.15 K (kcal/mol): -799.271390989