Molecule SMILES: CCC(O)C12CC(C1)C2
Rotational constants A, B, C (GHz): 3.31134, 1.04777, 0.94272
Dipole moment mu (Debye): 1.3957
Isotropic polarizability alpha (Bohr^3): 86.17
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.3279
Electronic spatial extent r2 (Bohr^2): 1374.5062
Zero-point vibrational energy (Hartree): 0.20572
Internal energy at 0 K (Hartree): -388.245912
Internal energy at 298.15 K (Hartree): -388.236581
Enthalpy at 298.15 K (Hartree): -388.235636
Free energy at 298.15 K (Hartree): -388.280205
Heat capacity at 298.15 K (cal/mol K): 35.948
Atomization energy at 0 K (kcal/mol): -2135.623342515
Atomization energy at 298.15 K (kcal/mol): -2150.20978922
Atomization enthalpy at 298.15 K (kcal/mol): -2163.250053749
Atomization free energy at 298.15 K (kcal/mol): -1981.145686931