Molecule SMILES: COC12CC3C(C1)C3O2
Rotational constants A, B, C (GHz): 3.58859, 1.48766, 1.43897
Dipole moment mu (Debye): 1.4728
Isotropic polarizability alpha (Bohr^3): 73.13
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0908
HOMO-LUMO gap (Hartree): 0.3231
Electronic spatial extent r2 (Bohr^2): 990.3952
Zero-point vibrational energy (Hartree): 0.160981
Internal energy at 0 K (Hartree): -423.018599
Internal energy at 298.15 K (Hartree): -423.011315
Enthalpy at 298.15 K (Hartree): -423.01037
Free energy at 298.15 K (Hartree): -423.050219
Heat capacity at 298.15 K (cal/mol K): 29.513
Atomization energy at 0 K (kcal/mol): -1856.9917762631
Atomization energy at 298.15 K (kcal/mol): -1869.3078954061
Atomization enthalpy at 298.15 K (kcal/mol): -1879.976175915
Atomization free energy at 298.15 K (kcal/mol): -1727.3226889941