Molecule SMILES: OCC1CC(O)C(=O)N1
Rotational constants A, B, C (GHz): 2.48951, 1.27873, 1.07917
Dipole moment mu (Debye): 3.0789
Isotropic polarizability alpha (Bohr^3): 68.29
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 1173.5975
Zero-point vibrational energy (Hartree): 0.148681
Internal energy at 0 K (Hartree): -476.259473
Internal energy at 298.15 K (Hartree): -476.250623
Enthalpy at 298.15 K (Hartree): -476.249679
Free energy at 298.15 K (Hartree): -476.29333
Heat capacity at 298.15 K (cal/mol K): 32.796
Atomization energy at 0 K (kcal/mol): -1722.8623550221
Atomization energy at 298.15 K (kcal/mol): -1733.305987309
Atomization enthalpy at 298.15 K (kcal/mol): -1743.381899322
Atomization free energy at 298.15 K (kcal/mol): -1600.718355681