Molecule SMILES: CC1CC(C)=CC11CO1
Rotational constants A, B, C (GHz): 2.6117, 1.34738, 0.98062
Dipole moment mu (Debye): 2.1495
Isotropic polarizability alpha (Bohr^3): 86.17
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 1274.7298
Zero-point vibrational energy (Hartree): 0.181887
Internal energy at 0 K (Hartree): -387.097176
Internal energy at 298.15 K (Hartree): -387.088206
Enthalpy at 298.15 K (Hartree): -387.087262
Free energy at 298.15 K (Hartree): -387.130639
Heat capacity at 298.15 K (cal/mol K): 34.604
Atomization energy at 0 K (kcal/mol): -2042.6327838051
Atomization energy at 298.15 K (kcal/mol): -2055.6686557711
Atomization enthalpy at 298.15 K (kcal/mol): -2067.523555799
Atomization free energy at 298.15 K (kcal/mol): -1901.005257523