Molecule SMILES: CC(=O)NC(=O)CCO
Rotational constants A, B, C (GHz): 4.73824, 0.67104, 0.59429
Dipole moment mu (Debye): 4.3968
Isotropic polarizability alpha (Bohr^3): 71.2
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 1817.5004
Zero-point vibrational energy (Hartree): 0.144474
Internal energy at 0 K (Hartree): -476.27709
Internal energy at 298.15 K (Hartree): -476.266383
Enthalpy at 298.15 K (Hartree): -476.265439
Free energy at 298.15 K (Hartree): -476.314825
Heat capacity at 298.15 K (cal/mol K): 35.821
Atomization energy at 0 K (kcal/mol): -1733.917181075
Atomization energy at 298.15 K (kcal/mol): -1743.195529149
Atomization enthalpy at 298.15 K (kcal/mol): -1753.271441162
Atomization free energy at 298.15 K (kcal/mol): -1614.206661636