Molecule SMILES: CCC(=O)N(C)CC
Rotational constants A, B, C (GHz): 3.51088, 1.27913, 1.02843
Dipole moment mu (Debye): 3.332
Isotropic polarizability alpha (Bohr^3): 76.6
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0377
HOMO-LUMO gap (Hartree): 0.2687
Electronic spatial extent r2 (Bohr^2): 1234.467
Zero-point vibrational energy (Hartree): 0.186965
Internal energy at 0 K (Hartree): -366.302587
Internal energy at 298.15 K (Hartree): -366.292291
Enthalpy at 298.15 K (Hartree): -366.291347
Free energy at 298.15 K (Hartree): -366.338589
Heat capacity at 298.15 K (cal/mol K): 35.554
Atomization energy at 0 K (kcal/mol): -1926.431294694
Atomization energy at 298.15 K (kcal/mol): -1938.633834708
Atomization enthalpy at 298.15 K (kcal/mol): -1950.489362245
Atomization free energy at 298.15 K (kcal/mol): -1788.530544363