Molecule SMILES: c1c(nc(=O)oc1O)N
Rotational constants A, B, C (GHz): 2.12156, 1.86053, 0.99125
Dipole moment mu (Debye): 5.4274
Isotropic polarizability alpha (Bohr^3): 66.04
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.211
Electronic spatial extent r2 (Bohr^2): 1082.8619
Zero-point vibrational energy (Hartree): 0.089288
Internal energy at 0 K (Hartree): -489.968898
Internal energy at 298.15 K (Hartree): -489.960819
Enthalpy at 298.15 K (Hartree): -489.959874
Free energy at 298.15 K (Hartree): -490.002017
Heat capacity at 298.15 K (cal/mol K): 29.412
Atomization energy at 0 K (kcal/mol): -1392.604995831
Atomization energy at 298.15 K (kcal/mol): -1399.089046328
Atomization enthalpy at 298.15 K (kcal/mol): -1406.199350807
Atomization free energy at 298.15 K (kcal/mol): -1303.117192359