Molecule SMILES: C1OC1C12CC1CCO2
Rotational constants A, B, C (GHz): 3.88238, 1.22685, 1.09693
Dipole moment mu (Debye): 1.2319
Isotropic polarizability alpha (Bohr^3): 74.85
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0872
HOMO-LUMO gap (Hartree): 0.3181
Electronic spatial extent r2 (Bohr^2): 1150.1917
Zero-point vibrational energy (Hartree): 0.160054
Internal energy at 0 K (Hartree): -422.989951
Internal energy at 298.15 K (Hartree): -422.982153
Enthalpy at 298.15 K (Hartree): -422.981208
Free energy at 298.15 K (Hartree): -423.022483
Heat capacity at 298.15 K (cal/mol K): 30.256
Atomization energy at 0 K (kcal/mol): -1839.0148984311
Atomization energy at 298.15 K (kcal/mol): -1851.008477948
Atomization enthalpy at 298.15 K (kcal/mol): -1861.676758457
Atomization free energy at 298.15 K (kcal/mol): -1709.9180993701