Molecule SMILES: C1OC11COCC2CC12
Rotational constants A, B, C (GHz): 2.72489, 1.63903, 1.22023
Dipole moment mu (Debye): 2.6734
Isotropic polarizability alpha (Bohr^3): 74.73
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.3169
Electronic spatial extent r2 (Bohr^2): 1053.8629
Zero-point vibrational energy (Hartree): 0.160788
Internal energy at 0 K (Hartree): -422.990022
Internal energy at 298.15 K (Hartree): -422.982553
Enthalpy at 298.15 K (Hartree): -422.981608
Free energy at 298.15 K (Hartree): -423.021885
Heat capacity at 298.15 K (cal/mol K): 29.898
Atomization energy at 0 K (kcal/mol): -1839.0594515701
Atomization energy at 298.15 K (kcal/mol): -1851.259481548
Atomization enthalpy at 298.15 K (kcal/mol): -1861.927762057
Atomization free energy at 298.15 K (kcal/mol): -1709.5428489881