Molecule SMILES: c1c(nco1)N(=O)=O
Rotational constants A, B, C (GHz): 5.60519, 1.70513, 1.30741
Dipole moment mu (Debye): 4.5429
Isotropic polarizability alpha (Bohr^3): 51.86
HOMO energy (Hartree): -0.2904
LUMO energy (Hartree): -0.0896
HOMO-LUMO gap (Hartree): 0.2008
Electronic spatial extent r2 (Bohr^2): 814.6101
Zero-point vibrational energy (Hartree): 0.061327
Internal energy at 0 K (Hartree): -450.533527
Internal energy at 298.15 K (Hartree): -450.527647
Enthalpy at 298.15 K (Hartree): -450.526703
Free energy at 298.15 K (Hartree): -450.564233
Heat capacity at 298.15 K (cal/mol K): 20.514
Atomization energy at 0 K (kcal/mol): -1023.596445854
Atomization energy at 298.15 K (kcal/mol): -1028.794102901
Atomization enthalpy at 298.15 K (kcal/mol): -1034.126674383
Atomization free energy at 298.15 K (kcal/mol): -955.092543342