Molecule SMILES: OC12CC1(O)CC=CC2
Rotational constants A, B, C (GHz): 2.44625, 1.77238, 1.24726
Dipole moment mu (Debye): 2.2507
Isotropic polarizability alpha (Bohr^3): 75.92
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.2541
Electronic spatial extent r2 (Bohr^2): 1040.0895
Zero-point vibrational energy (Hartree): 0.15926
Internal energy at 0 K (Hartree): -423.024267
Internal energy at 298.15 K (Hartree): -423.016055
Enthalpy at 298.15 K (Hartree): -423.015111
Free energy at 298.15 K (Hartree): -423.056303
Heat capacity at 298.15 K (cal/mol K): 33.327
Atomization energy at 0 K (kcal/mol): -1860.5484972751
Atomization energy at 298.15 K (kcal/mol): -1872.2822880661
Atomization enthalpy at 298.15 K (kcal/mol): -1882.951196084
Atomization free energy at 298.15 K (kcal/mol): -1731.14045375