Molecule SMILES: C1CC12C(=CCO2)CO
Rotational constants A, B, C (GHz): 2.42386, 1.46057, 0.99571
Dipole moment mu (Debye): 2.2416
Isotropic polarizability alpha (Bohr^3): 79.17
HOMO energy (Hartree): -0.2062
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.231
Electronic spatial extent r2 (Bohr^2): 1205.2961
Zero-point vibrational energy (Hartree): 0.158081
Internal energy at 0 K (Hartree): -423.005527
Internal energy at 298.15 K (Hartree): -422.996604
Enthalpy at 298.15 K (Hartree): -422.99566
Free energy at 298.15 K (Hartree): -423.039722
Heat capacity at 298.15 K (cal/mol K): 33.084
Atomization energy at 0 K (kcal/mol): -1848.788978615
Atomization energy at 298.15 K (kcal/mol): -1860.0766105071
Atomization enthalpy at 298.15 K (kcal/mol): -1870.745518525
Atomization free energy at 298.15 K (kcal/mol): -1720.7357270211