Molecule SMILES: CCC(C)C(=O)C1CN1
Rotational constants A, B, C (GHz): 3.70459, 0.86262, 0.77424
Dipole moment mu (Debye): 2.4899
Isotropic polarizability alpha (Bohr^3): 83.78
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 1567.5597
Zero-point vibrational energy (Hartree): 0.19294
Internal energy at 0 K (Hartree): -404.350765
Internal energy at 298.15 K (Hartree): -404.3404
Enthalpy at 298.15 K (Hartree): -404.339455
Free energy at 298.15 K (Hartree): -404.386982
Heat capacity at 298.15 K (cal/mol K): 37.088
Atomization energy at 0 K (kcal/mol): -2052.8153723481
Atomization energy at 298.15 K (kcal/mol): -2065.8637944941
Atomization enthalpy at 298.15 K (kcal/mol): -2078.311063018
Atomization free energy at 298.15 K (kcal/mol): -1905.922418047