Molecule SMILES: CC(O)C12C3CC1CC23
Rotational constants A, B, C (GHz): 2.98258, 1.33273, 1.20825
Dipole moment mu (Debye): 1.2986
Isotropic polarizability alpha (Bohr^3): 81.86
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0715
HOMO-LUMO gap (Hartree): 0.3105
Electronic spatial extent r2 (Bohr^2): 1143.9167
Zero-point vibrational energy (Hartree): 0.18292
Internal energy at 0 K (Hartree): -387.040452
Internal energy at 298.15 K (Hartree): -387.031975
Enthalpy at 298.15 K (Hartree): -387.03103
Free energy at 298.15 K (Hartree): -387.073519
Heat capacity at 298.15 K (cal/mol K): 33.352
Atomization energy at 0 K (kcal/mol): -2007.0379632891
Atomization energy at 298.15 K (kcal/mol): -2020.383197192
Atomization enthalpy at 298.15 K (kcal/mol): -2032.237469711
Atomization free energy at 298.15 K (kcal/mol): -1865.161943443