Molecule SMILES: CCC(CO)C(=O)NC
Rotational constants A, B, C (GHz): 2.19043, 1.10994, 0.77659
Dipole moment mu (Debye): 3.996
Isotropic polarizability alpha (Bohr^3): 80.61
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0413
HOMO-LUMO gap (Hartree): 0.2765
Electronic spatial extent r2 (Bohr^2): 1529.0713
Zero-point vibrational energy (Hartree): 0.192639
Internal energy at 0 K (Hartree): -441.52086
Internal energy at 298.15 K (Hartree): -441.509686
Enthalpy at 298.15 K (Hartree): -441.508742
Free energy at 298.15 K (Hartree): -441.55813
Heat capacity at 298.15 K (cal/mol K): 39.129
Atomization energy at 0 K (kcal/mol): -2022.8756629401
Atomization energy at 298.15 K (kcal/mol): -2035.415802796
Atomization enthalpy at 298.15 K (kcal/mol): -2047.863698829
Atomization free energy at 298.15 K (kcal/mol): -1876.387451944