Molecule SMILES: C1CC11COCC11CO1
Rotational constants A, B, C (GHz): 2.08195, 2.04135, 1.2539
Dipole moment mu (Debye): 1.4926
Isotropic polarizability alpha (Bohr^3): 74.49
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.3249
Electronic spatial extent r2 (Bohr^2): 1040.7128
Zero-point vibrational energy (Hartree): 0.159543
Internal energy at 0 K (Hartree): -422.988572
Internal energy at 298.15 K (Hartree): -422.980644
Enthalpy at 298.15 K (Hartree): -422.9797
Free energy at 298.15 K (Hartree): -423.021387
Heat capacity at 298.15 K (cal/mol K): 30.793
Atomization energy at 0 K (kcal/mol): -1838.14956352
Atomization energy at 298.15 K (kcal/mol): -1850.061566867
Atomization enthalpy at 298.15 K (kcal/mol): -1860.730474885
Atomization free energy at 298.15 K (kcal/mol): -1709.230349506