Molecule SMILES: CC1CC(O)CC11CC1
Rotational constants A, B, C (GHz): 2.49909, 1.30285, 0.96869
Dipole moment mu (Debye): 1.4767
Isotropic polarizability alpha (Bohr^3): 85.16
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): 0.0741
HOMO-LUMO gap (Hartree): 0.3309
Electronic spatial extent r2 (Bohr^2): 1301.0093
Zero-point vibrational energy (Hartree): 0.206325
Internal energy at 0 K (Hartree): -388.293322
Internal energy at 298.15 K (Hartree): -388.284146
Enthalpy at 298.15 K (Hartree): -388.283202
Free energy at 298.15 K (Hartree): -388.327331
Heat capacity at 298.15 K (cal/mol K): 36.278
Atomization energy at 0 K (kcal/mol): -2165.373544205
Atomization energy at 298.15 K (kcal/mol): -2180.0572548051
Atomization enthalpy at 298.15 K (kcal/mol): -2193.098146843
Atomization free energy at 298.15 K (kcal/mol): -2010.7176760651