Molecule SMILES: CC12C3CC(=CC1O)C23
Rotational constants A, B, C (GHz): 2.46102, 1.94357, 1.3667
Dipole moment mu (Debye): 1.8721
Isotropic polarizability alpha (Bohr^3): 82.09
HOMO energy (Hartree): -0.214
LUMO energy (Hartree): -0.036
HOMO-LUMO gap (Hartree): 0.178
Electronic spatial extent r2 (Bohr^2): 991.0593
Zero-point vibrational energy (Hartree): 0.15884
Internal energy at 0 K (Hartree): -385.788095
Internal energy at 298.15 K (Hartree): -385.780256
Enthalpy at 298.15 K (Hartree): -385.779312
Free energy at 298.15 K (Hartree): -385.819856
Heat capacity at 298.15 K (cal/mol K): 31.828
Atomization energy at 0 K (kcal/mol): -1849.0242944901
Atomization energy at 298.15 K (kcal/mol): -1860.9927736471
Atomization enthalpy at 298.15 K (kcal/mol): -1871.661681665
Atomization free energy at 298.15 K (kcal/mol): -1719.6997096621