Molecule SMILES: NC(=O)C1CC(=O)O1
Rotational constants A, B, C (GHz): 4.99172, 1.39643, 1.21957
Dipole moment mu (Debye): 1.1445
Isotropic polarizability alpha (Bohr^3): 54.37
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): -0.0052
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 936.6407
Zero-point vibrational energy (Hartree): 0.095416
Internal energy at 0 K (Hartree): -435.796262
Internal energy at 298.15 K (Hartree): -435.788891
Enthalpy at 298.15 K (Hartree): -435.787947
Free energy at 298.15 K (Hartree): -435.82869
Heat capacity at 298.15 K (cal/mol K): 26.341
Atomization energy at 0 K (kcal/mol): -1336.7265743991
Atomization energy at 298.15 K (kcal/mol): -1343.654901268
Atomization enthalpy at 298.15 K (kcal/mol): -1350.766460765
Atomization free energy at 298.15 K (kcal/mol): -1249.554906646