Molecule SMILES: C1CCC(CC1)CO
Rotational constants A, B, C (GHz): 3.87012, 1.30822, 1.05298
Dipole moment mu (Debye): 1.2696
Isotropic polarizability alpha (Bohr^3): 78
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.3409
Electronic spatial extent r2 (Bohr^2): 1172.3645
Zero-point vibrational energy (Hartree): 0.202521
Internal energy at 0 K (Hartree): -350.22911
Internal energy at 298.15 K (Hartree): -350.220774
Enthalpy at 298.15 K (Hartree): -350.21983
Free energy at 298.15 K (Hartree): -350.261641
Heat capacity at 298.15 K (cal/mol K): 32.28
Atomization energy at 0 K (kcal/mol): -2028.927987245
Atomization energy at 298.15 K (kcal/mol): -2043.249625152
Atomization enthalpy at 298.15 K (kcal/mol): -2055.698148694
Atomization free energy at 298.15 K (kcal/mol): -1882.471779208