Molecule SMILES: c1c(nno1)N(=O)=O
Rotational constants A, B, C (GHz): 5.55328, 1.70752, 1.30596
Dipole moment mu (Debye): 3.0014
Isotropic polarizability alpha (Bohr^3): 49.41
HOMO energy (Hartree): -0.3176
LUMO energy (Hartree): -0.1063
HOMO-LUMO gap (Hartree): 0.2113
Electronic spatial extent r2 (Bohr^2): 801.411
Zero-point vibrational energy (Hartree): 0.047686
Internal energy at 0 K (Hartree): -466.533735
Internal energy at 298.15 K (Hartree): -466.527697
Enthalpy at 298.15 K (Hartree): -466.526753
Free energy at 298.15 K (Hartree): -466.564531
Heat capacity at 298.15 K (cal/mol K): 20.718
Atomization energy at 0 K (kcal/mol): -875.122796382
Atomization energy at 298.15 K (kcal/mol): -879.332126754
Atomization enthalpy at 298.15 K (kcal/mol): -884.0717022309
Atomization free energy at 298.15 K (kcal/mol): -813.052743647