Molecule SMILES: C(=O)c1c(oc(=O)o1)N
Rotational constants A, B, C (GHz): 2.52658, 1.49086, 0.93809
Dipole moment mu (Debye): 6.8221
Isotropic polarizability alpha (Bohr^3): 63.13
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.055
HOMO-LUMO gap (Hartree): 0.184
Electronic spatial extent r2 (Bohr^2): 1122.1396
Zero-point vibrational energy (Hartree): 0.076765
Internal energy at 0 K (Hartree): -509.818485
Internal energy at 298.15 K (Hartree): -509.810768
Enthalpy at 298.15 K (Hartree): -509.809823
Free energy at 298.15 K (Hartree): -509.850977
Heat capacity at 298.15 K (cal/mol K): 27.777
Atomization energy at 0 K (kcal/mol): -1310.4904231091
Atomization energy at 298.15 K (kcal/mol): -1316.31307912
Atomization enthalpy at 298.15 K (kcal/mol): -1322.8303875941
Atomization free energy at 298.15 K (kcal/mol): -1227.346735627