Molecule SMILES: CC1=CC2(CCO2)CC1
Rotational constants A, B, C (GHz): 3.74499, 1.08695, 0.98407
Dipole moment mu (Debye): 1.8206
Isotropic polarizability alpha (Bohr^3): 86.33
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2498
Electronic spatial extent r2 (Bohr^2): 1305.8335
Zero-point vibrational energy (Hartree): 0.182863
Internal energy at 0 K (Hartree): -387.098304
Internal energy at 298.15 K (Hartree): -387.08956
Enthalpy at 298.15 K (Hartree): -387.088616
Free energy at 298.15 K (Hartree): -387.132187
Heat capacity at 298.15 K (cal/mol K): 33.092
Atomization energy at 0 K (kcal/mol): -2043.340613957
Atomization energy at 298.15 K (kcal/mol): -2056.5183029571
Atomization enthalpy at 298.15 K (kcal/mol): -2068.373202985
Atomization free energy at 298.15 K (kcal/mol): -1901.9766414551