Molecule SMILES: C1CC2(C1)CC=CCO2
Rotational constants A, B, C (GHz): 3.2061, 1.3721, 1.22406
Dipole moment mu (Debye): 1.0517
Isotropic polarizability alpha (Bohr^3): 83.14
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2634
Electronic spatial extent r2 (Bohr^2): 1118.7533
Zero-point vibrational energy (Hartree): 0.184115
Internal energy at 0 K (Hartree): -387.09
Internal energy at 298.15 K (Hartree): -387.082091
Enthalpy at 298.15 K (Hartree): -387.081147
Free energy at 298.15 K (Hartree): -387.122196
Heat capacity at 298.15 K (cal/mol K): 31.829
Atomization energy at 0 K (kcal/mol): -2038.129779221
Atomization energy at 298.15 K (kcal/mol): -2051.8314382361
Atomization enthalpy at 298.15 K (kcal/mol): -2063.686338264
Atomization free energy at 298.15 K (kcal/mol): -1895.707199036