Molecule SMILES: CC(O)C(=O)C1CC1
Rotational constants A, B, C (GHz): 4.028, 1.32273, 1.13234
Dipole moment mu (Debye): 3.2581
Isotropic polarizability alpha (Bohr^3): 69.49
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.2374
Electronic spatial extent r2 (Bohr^2): 1094.2323
Zero-point vibrational energy (Hartree): 0.152404
Internal energy at 0 K (Hartree): -384.952811
Internal energy at 298.15 K (Hartree): -384.944185
Enthalpy at 298.15 K (Hartree): -384.943241
Free energy at 298.15 K (Hartree): -384.98634
Heat capacity at 298.15 K (cal/mol K): 31.513
Atomization energy at 0 K (kcal/mol): -1719.557265119
Atomization energy at 298.15 K (kcal/mol): -1730.142086931
Atomization enthalpy at 298.15 K (kcal/mol): -1740.218626453
Atomization free energy at 298.15 K (kcal/mol): -1600.213210936