Molecule SMILES: CCC(=O)NCCO
Rotational constants A, B, C (GHz): 5.08871, 0.89569, 0.79963
Dipole moment mu (Debye): 3.6
Isotropic polarizability alpha (Bohr^3): 70.12
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0389
HOMO-LUMO gap (Hartree): 0.278
Electronic spatial extent r2 (Bohr^2): 1449.1964
Zero-point vibrational energy (Hartree): 0.164253
Internal energy at 0 K (Hartree): -402.2346
Internal energy at 298.15 K (Hartree): -402.224743
Enthalpy at 298.15 K (Hartree): -402.223799
Free energy at 298.15 K (Hartree): -402.270849
Heat capacity at 298.15 K (cal/mol K): 33.868
Atomization energy at 0 K (kcal/mol): -1747.435607462
Atomization energy at 298.15 K (kcal/mol): -1758.13589093
Atomization enthalpy at 298.15 K (kcal/mol): -1768.805426457
Atomization free energy at 298.15 K (kcal/mol): -1622.804789954