Molecule SMILES: c1c2c(nco2)oc1N
Rotational constants A, B, C (GHz): 5.4084, 1.33103, 1.06941
Dipole moment mu (Debye): 3.1558
Isotropic polarizability alpha (Bohr^3): 68.6
HOMO energy (Hartree): -0.186
LUMO energy (Hartree): 0.0002
HOMO-LUMO gap (Hartree): 0.1862
Electronic spatial extent r2 (Bohr^2): 1025.1975
Zero-point vibrational energy (Hartree): 0.091788
Internal energy at 0 K (Hartree): -452.766163
Internal energy at 298.15 K (Hartree): -452.759413
Enthalpy at 298.15 K (Hartree): -452.758469
Free energy at 298.15 K (Hartree): -452.797251
Heat capacity at 298.15 K (cal/mol K): 25.847
Atomization energy at 0 K (kcal/mol): -1402.0628114791
Atomization energy at 298.15 K (kcal/mol): -1409.381448946
Atomization enthalpy at 298.15 K (kcal/mol): -1416.492380934
Atomization free energy at 298.15 K (kcal/mol): -1311.5565609