Molecule SMILES: CC(C)(C=O)NCC=O
Rotational constants A, B, C (GHz): 3.46819, 0.83009, 0.82142
Dipole moment mu (Debye): 1.346
Isotropic polarizability alpha (Bohr^3): 76.26
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.034
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 1468.6706
Zero-point vibrational energy (Hartree): 0.166559
Internal energy at 0 K (Hartree): -440.289881
Internal energy at 298.15 K (Hartree): -440.279224
Enthalpy at 298.15 K (Hartree): -440.27828
Free energy at 298.15 K (Hartree): -440.326556
Heat capacity at 298.15 K (cal/mol K): 37.615
Atomization energy at 0 K (kcal/mol): -1878.276881543
Atomization energy at 298.15 K (kcal/mol): -1889.3643380641
Atomization enthalpy at 298.15 K (kcal/mol): -1900.626242087
Atomization free energy at 298.15 K (kcal/mol): -1744.786264464