Molecule SMILES: CCOCC(=O)NC
Rotational constants A, B, C (GHz): 3.09128, 1.26674, 1.09309
Dipole moment mu (Debye): 3.2399
Isotropic polarizability alpha (Bohr^3): 69.0
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0382
HOMO-LUMO gap (Hartree): 0.2709
Electronic spatial extent r2 (Bohr^2): 1179.9166
Zero-point vibrational energy (Hartree): 0.16395
Internal energy at 0 K (Hartree): -402.225037
Internal energy at 298.15 K (Hartree): -402.215242
Enthalpy at 298.15 K (Hartree): -402.214297
Free energy at 298.15 K (Hartree): -402.26074
Heat capacity at 298.15 K (cal/mol K): 33.461
Atomization energy at 0 K (kcal/mol): -1741.434738895
Atomization energy at 298.15 K (kcal/mol): -1752.173927921
Atomization enthalpy at 298.15 K (kcal/mol): -1762.842835939
Atomization free energy at 298.15 K (kcal/mol): -1616.461301473