Molecule SMILES: CC(CC1CO1)C1CC1
Rotational constants A, B, C (GHz): 3.12262, 0.84538, 0.74796
Dipole moment mu (Debye): 1.6887
Isotropic polarizability alpha (Bohr^3): 86.22
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): 0.0889
HOMO-LUMO gap (Hartree): 0.3507
Electronic spatial extent r2 (Bohr^2): 1616.6085
Zero-point vibrational energy (Hartree): 0.204589
Internal energy at 0 K (Hartree): -388.258499
Internal energy at 298.15 K (Hartree): -388.248606
Enthalpy at 298.15 K (Hartree): -388.247662
Free energy at 298.15 K (Hartree): -388.29428
Heat capacity at 298.15 K (cal/mol K): 36.583
Atomization energy at 0 K (kcal/mol): -2143.521798298
Atomization energy at 298.15 K (kcal/mol): -2157.7555849451
Atomization enthalpy at 298.15 K (kcal/mol): -2170.796476983
Atomization free energy at 298.15 K (kcal/mol): -1989.9778761061