Molecule SMILES: CC1(O)CC11CCCC1
Rotational constants A, B, C (GHz): 2.826, 1.24036, 1.07942
Dipole moment mu (Debye): 1.1865
Isotropic polarizability alpha (Bohr^3): 85.86
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.3207
Electronic spatial extent r2 (Bohr^2): 1254.8751
Zero-point vibrational energy (Hartree): 0.205907
Internal energy at 0 K (Hartree): -388.297923
Internal energy at 298.15 K (Hartree): -388.288652
Enthalpy at 298.15 K (Hartree): -388.287707
Free energy at 298.15 K (Hartree): -388.331659
Heat capacity at 298.15 K (cal/mol K): 36.589
Atomization energy at 0 K (kcal/mol): -2168.2607131141
Atomization energy at 298.15 K (kcal/mol): -2182.884810359
Atomization enthalpy at 298.15 K (kcal/mol): -2195.925074888
Atomization free energy at 298.15 K (kcal/mol): -2013.433535017