Molecule SMILES: CC(=O)NCCCOC
Rotational constants A, B, C (GHz): 5.60775, 0.48886, 0.47736
Dipole moment mu (Debye): 3.0756
Isotropic polarizability alpha (Bohr^3): 82.09
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0371
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 2354.7703
Zero-point vibrational energy (Hartree): 0.191681
Internal energy at 0 K (Hartree): -441.512334
Internal energy at 298.15 K (Hartree): -441.500777
Enthalpy at 298.15 K (Hartree): -441.499833
Free energy at 298.15 K (Hartree): -441.551871
Heat capacity at 298.15 K (cal/mol K): 38.614
Atomization energy at 0 K (kcal/mol): -2017.5255212061
Atomization energy at 298.15 K (kcal/mol): -2029.825325115
Atomization enthalpy at 298.15 K (kcal/mol): -2042.273221148
Atomization free energy at 298.15 K (kcal/mol): -1872.4598731131