Molecule SMILES: CC(O)C1NC(=O)C1O
Rotational constants A, B, C (GHz): 2.70711, 1.18155, 1.0381
Dipole moment mu (Debye): 1.3529
Isotropic polarizability alpha (Bohr^3): 68.41
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2679
Electronic spatial extent r2 (Bohr^2): 1203.6249
Zero-point vibrational energy (Hartree): 0.145506
Internal energy at 0 K (Hartree): -476.231783
Internal energy at 298.15 K (Hartree): -476.221887
Enthalpy at 298.15 K (Hartree): -476.220943
Free energy at 298.15 K (Hartree): -476.266949
Heat capacity at 298.15 K (cal/mol K): 35.388
Atomization energy at 0 K (kcal/mol): -1705.4866308121
Atomization energy at 298.15 K (kcal/mol): -1715.273888685
Atomization enthalpy at 298.15 K (kcal/mol): -1725.349800698
Atomization free energy at 298.15 K (kcal/mol): -1584.164040752