Molecule SMILES: C1CC11OC2COCC12
Rotational constants A, B, C (GHz): 3.70508, 1.32821, 1.14733
Dipole moment mu (Debye): 1.4804
Isotropic polarizability alpha (Bohr^3): 74.69
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.3062
Electronic spatial extent r2 (Bohr^2): 1104.5113
Zero-point vibrational energy (Hartree): 0.160498
Internal energy at 0 K (Hartree): -422.990449
Internal energy at 298.15 K (Hartree): -422.982915
Enthalpy at 298.15 K (Hartree): -422.981971
Free energy at 298.15 K (Hartree): -423.022741
Heat capacity at 298.15 K (cal/mol K): 29.562
Atomization energy at 0 K (kcal/mol): -1839.3273979131
Atomization energy at 298.15 K (kcal/mol): -1851.486639806
Atomization enthalpy at 298.15 K (kcal/mol): -1862.155547824
Atomization free energy at 298.15 K (kcal/mol): -1710.079996692