Molecule SMILES: CC1=CC(O)C2(C)CC12
Rotational constants A, B, C (GHz): 2.45886, 1.45759, 1.1107
Dipole moment mu (Debye): 1.9487
Isotropic polarizability alpha (Bohr^3): 84.44
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2385
Electronic spatial extent r2 (Bohr^2): 1195.431
Zero-point vibrational energy (Hartree): 0.181834
Internal energy at 0 K (Hartree): -387.097321
Internal energy at 298.15 K (Hartree): -387.088136
Enthalpy at 298.15 K (Hartree): -387.087192
Free energy at 298.15 K (Hartree): -387.130537
Heat capacity at 298.15 K (cal/mol K): 35.691
Atomization energy at 0 K (kcal/mol): -2042.7237726101
Atomization energy at 298.15 K (kcal/mol): -2055.6247301411
Atomization enthalpy at 298.15 K (kcal/mol): -2067.479630169
Atomization free energy at 298.15 K (kcal/mol): -1900.941251605