Molecule SMILES: CC1CC2=CC(O)CC12
Rotational constants A, B, C (GHz): 3.0455, 1.222, 1.09503
Dipole moment mu (Debye): 2.1527
Isotropic polarizability alpha (Bohr^3): 85.15
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.2454
Electronic spatial extent r2 (Bohr^2): 1208.6125
Zero-point vibrational energy (Hartree): 0.183352
Internal energy at 0 K (Hartree): -387.07571
Internal energy at 298.15 K (Hartree): -387.067272
Enthalpy at 298.15 K (Hartree): -387.066328
Free energy at 298.15 K (Hartree): -387.108559
Heat capacity at 298.15 K (cal/mol K): 33.599
Atomization energy at 0 K (kcal/mol): -2029.1626756111
Atomization energy at 298.15 K (kcal/mol): -2042.5323823651
Atomization enthalpy at 298.15 K (kcal/mol): -2054.387282393
Atomization free energy at 298.15 K (kcal/mol): -1887.1498588031