Molecule SMILES: CCC(O)C(=O)NC
Rotational constants A, B, C (GHz): 3.68858, 1.19691, 0.97408
Dipole moment mu (Debye): 4.0418
Isotropic polarizability alpha (Bohr^3): 69.5
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2769
Electronic spatial extent r2 (Bohr^2): 1243.2594
Zero-point vibrational energy (Hartree): 0.163929
Internal energy at 0 K (Hartree): -402.239166
Internal energy at 298.15 K (Hartree): -402.229325
Enthalpy at 298.15 K (Hartree): -402.228381
Free energy at 298.15 K (Hartree): -402.2745
Heat capacity at 298.15 K (cal/mol K): 34.215
Atomization energy at 0 K (kcal/mol): -1750.3008135561
Atomization energy at 298.15 K (kcal/mol): -1761.011137168
Atomization enthalpy at 298.15 K (kcal/mol): -1771.680672695
Atomization free energy at 298.15 K (kcal/mol): -1625.095825313