Molecule SMILES: O=CCCOCC1CN1
Rotational constants A, B, C (GHz): 8.35202, 0.48017, 0.47193
Dipole moment mu (Debye): 3.1061
Isotropic polarizability alpha (Bohr^3): 78.54
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): -0.0279
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 2261.2568
Zero-point vibrational energy (Hartree): 0.168639
Internal energy at 0 K (Hartree): -440.248756
Internal energy at 298.15 K (Hartree): -440.238589
Enthalpy at 298.15 K (Hartree): -440.237645
Free energy at 298.15 K (Hartree): -440.286346
Heat capacity at 298.15 K (cal/mol K): 34.373
Atomization energy at 0 K (kcal/mol): -1852.4705739181
Atomization energy at 298.15 K (kcal/mol): -1863.865509849
Atomization enthalpy at 298.15 K (kcal/mol): -1875.127413872
Atomization free energy at 298.15 K (kcal/mol): -1719.554127574