Molecule SMILES: COC(=O)C(N)CCO
Rotational constants A, B, C (GHz): 3.46811, 0.83197, 0.72296
Dipole moment mu (Debye): 3.5034
Isotropic polarizability alpha (Bohr^3): 72.7
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.238
Electronic spatial extent r2 (Bohr^2): 1589.1191
Zero-point vibrational energy (Hartree): 0.16945
Internal energy at 0 K (Hartree): -477.440533
Internal energy at 298.15 K (Hartree): -477.429767
Enthalpy at 298.15 K (Hartree): -477.428823
Free energy at 298.15 K (Hartree): -477.477276
Heat capacity at 298.15 K (cal/mol K): 37.387
Atomization energy at 0 K (kcal/mol): -1836.1365146481
Atomization energy at 298.15 K (kcal/mol): -1847.154945179
Atomization enthalpy at 298.15 K (kcal/mol): -1858.416849202
Atomization free energy at 298.15 K (kcal/mol): -1702.432544509