Molecule SMILES: CC(=O)CC(=O)N1CC1
Rotational constants A, B, C (GHz): 3.36889, 0.98146, 0.83532
Dipole moment mu (Debye): 3.1539
Isotropic polarizability alpha (Bohr^3): 76.02
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 1399.5887
Zero-point vibrational energy (Hartree): 0.145174
Internal energy at 0 K (Hartree): -439.103603
Internal energy at 298.15 K (Hartree): -439.093978
Enthalpy at 298.15 K (Hartree): -439.093033
Free energy at 298.15 K (Hartree): -439.139936
Heat capacity at 298.15 K (cal/mol K): 33.383
Atomization energy at 0 K (kcal/mol): -1761.7283799551
Atomization energy at 298.15 K (kcal/mol): -1771.686320276
Atomization enthalpy at 298.15 K (kcal/mol): -1781.76160478
Atomization free energy at 298.15 K (kcal/mol): -1641.39411657