Molecule SMILES: C1OC11CC2CC1CO2
Rotational constants A, B, C (GHz): 3.24951, 1.511, 1.43099
Dipole moment mu (Debye): 0.604
Isotropic polarizability alpha (Bohr^3): 73.66
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0838
HOMO-LUMO gap (Hartree): 0.3298
Electronic spatial extent r2 (Bohr^2): 984.7818
Zero-point vibrational energy (Hartree): 0.1617
Internal energy at 0 K (Hartree): -423.016165
Internal energy at 298.15 K (Hartree): -423.009238
Enthalpy at 298.15 K (Hartree): -423.008294
Free energy at 298.15 K (Hartree): -423.047339
Heat capacity at 298.15 K (cal/mol K): 28.577
Atomization energy at 0 K (kcal/mol): -1855.4644193571
Atomization energy at 298.15 K (kcal/mol): -1868.0045592131
Atomization enthalpy at 298.15 K (kcal/mol): -1878.673467231
Atomization free energy at 298.15 K (kcal/mol): -1725.5154630741