Molecule SMILES: COC(=O)C(N)C(C)O
Rotational constants A, B, C (GHz): 2.64285, 1.0779, 0.9284
Dipole moment mu (Debye): 2.637
Isotropic polarizability alpha (Bohr^3): 72.16
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.2554
Electronic spatial extent r2 (Bohr^2): 1365.1067
Zero-point vibrational energy (Hartree): 0.169195
Internal energy at 0 K (Hartree): -477.450454
Internal energy at 298.15 K (Hartree): -477.439861
Enthalpy at 298.15 K (Hartree): -477.438917
Free energy at 298.15 K (Hartree): -477.486418
Heat capacity at 298.15 K (cal/mol K): 37.628
Atomization energy at 0 K (kcal/mol): -1842.362031437
Atomization energy at 298.15 K (kcal/mol): -1853.489021025
Atomization enthalpy at 298.15 K (kcal/mol): -1864.750925048
Atomization free energy at 298.15 K (kcal/mol): -1708.169231787