Molecule SMILES: CCC(C)C(=O)N(C)C
Rotational constants A, B, C (GHz): 2.81687, 0.93564, 0.82767
Dipole moment mu (Debye): 3.2562
Isotropic polarizability alpha (Bohr^3): 87.97
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.035
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 1565.5514
Zero-point vibrational energy (Hartree): 0.21483
Internal energy at 0 K (Hartree): -405.586546
Internal energy at 298.15 K (Hartree): -405.574679
Enthalpy at 298.15 K (Hartree): -405.573735
Free energy at 298.15 K (Hartree): -405.624917
Heat capacity at 298.15 K (cal/mol K): 41.091
Atomization energy at 0 K (kcal/mol): -2200.4274519631
Atomization energy at 298.15 K (kcal/mol): -2214.3104610791
Atomization enthalpy at 298.15 K (kcal/mol): -2227.944349122
Atomization free energy at 298.15 K (kcal/mol): -2041.515190276