Molecule SMILES: CCC(=O)C(=O)N1CC1
Rotational constants A, B, C (GHz): 3.72245, 1.00921, 0.81954
Dipole moment mu (Debye): 1.2655
Isotropic polarizability alpha (Bohr^3): 75.18
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0652
HOMO-LUMO gap (Hartree): 0.1734
Electronic spatial extent r2 (Bohr^2): 1410.6994
Zero-point vibrational energy (Hartree): 0.145174
Internal energy at 0 K (Hartree): -439.09989
Internal energy at 298.15 K (Hartree): -439.090158
Enthalpy at 298.15 K (Hartree): -439.089214
Free energy at 298.15 K (Hartree): -439.135776
Heat capacity at 298.15 K (cal/mol K): 33.636
Atomization energy at 0 K (kcal/mol): -1759.3984390381
Atomization energy at 298.15 K (kcal/mol): -1769.289235896
Atomization enthalpy at 298.15 K (kcal/mol): -1779.3651479091
Atomization free energy at 298.15 K (kcal/mol): -1638.78367913