Molecule SMILES: c1c(nno1)C(=O)CO
Rotational constants A, B, C (GHz): 4.58105, 0.99827, 0.82383
Dipole moment mu (Debye): 0.9563
Isotropic polarizability alpha (Bohr^3): 62.28
HOMO energy (Hartree): -0.2686
LUMO energy (Hartree): -0.0671
HOMO-LUMO gap (Hartree): 0.2015
Electronic spatial extent r2 (Bohr^2): 1268.9459
Zero-point vibrational energy (Hartree): 0.087182
Internal energy at 0 K (Hartree): -489.859728
Internal energy at 298.15 K (Hartree): -489.851548
Enthalpy at 298.15 K (Hartree): -489.850603
Free energy at 298.15 K (Hartree): -489.893328
Heat capacity at 298.15 K (cal/mol K): 28.256
Atomization energy at 0 K (kcal/mol): -1324.0998383011
Atomization energy at 298.15 K (kcal/mol): -1330.520510389
Atomization enthalpy at 298.15 K (kcal/mol): -1337.630814868
Atomization free energy at 298.15 K (kcal/mol): -1234.9138666581