Molecule SMILES: CC1CC(C)=CC1(C)O
Rotational constants A, B, C (GHz): 2.34663, 1.31246, 1.04267
Dipole moment mu (Debye): 1.3773
Isotropic polarizability alpha (Bohr^3): 88.12
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 1298.7589
Zero-point vibrational energy (Hartree): 0.20378
Internal energy at 0 K (Hartree): -388.319503
Internal energy at 298.15 K (Hartree): -388.309343
Enthalpy at 298.15 K (Hartree): -388.308399
Free energy at 298.15 K (Hartree): -388.353686
Heat capacity at 298.15 K (cal/mol K): 39.171
Atomization energy at 0 K (kcal/mol): -2181.8023573341
Atomization energy at 298.15 K (kcal/mol): -2195.8685990781
Atomization enthalpy at 298.15 K (kcal/mol): -2208.909491116
Atomization free energy at 298.15 K (kcal/mol): -2027.2556757601