Molecule SMILES: CC(C)C(O)CC1CC1
Rotational constants A, B, C (GHz): 3.52432, 0.77404, 0.74005
Dipole moment mu (Debye): 1.3293
Isotropic polarizability alpha (Bohr^3): 89.17
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.067
HOMO-LUMO gap (Hartree): 0.3207
Electronic spatial extent r2 (Bohr^2): 1709.1369
Zero-point vibrational energy (Hartree): 0.226814
Internal energy at 0 K (Hartree): -389.484204
Internal energy at 298.15 K (Hartree): -389.473081
Enthalpy at 298.15 K (Hartree): -389.472137
Free energy at 298.15 K (Hartree): -389.52112
Heat capacity at 298.15 K (cal/mol K): 41.01
Atomization energy at 0 K (kcal/mol): -2284.811097229
Atomization energy at 298.15 K (kcal/mol): -2300.050153294
Atomization enthalpy at 298.15 K (kcal/mol): -2314.277037342
Atomization free energy at 298.15 K (kcal/mol): -2118.60843598