Molecule SMILES: CC1=CC2(C)CC2(O)C1
Rotational constants A, B, C (GHz): 2.69908, 1.36922, 1.08908
Dipole moment mu (Debye): 1.4421
Isotropic polarizability alpha (Bohr^3): 85.21
HOMO energy (Hartree): -0.2128
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2373
Electronic spatial extent r2 (Bohr^2): 1211.2521
Zero-point vibrational energy (Hartree): 0.181149
Internal energy at 0 K (Hartree): -387.099736
Internal energy at 298.15 K (Hartree): -387.090513
Enthalpy at 298.15 K (Hartree): -387.089569
Free energy at 298.15 K (Hartree): -387.132837
Heat capacity at 298.15 K (cal/mol K): 36.161
Atomization energy at 0 K (kcal/mol): -2044.2392068451
Atomization energy at 298.15 K (kcal/mol): -2057.1163190341
Atomization enthalpy at 298.15 K (kcal/mol): -2068.971219062
Atomization free energy at 298.15 K (kcal/mol): -1902.3845223051