Molecule SMILES: C1C2C3CCOCC2C13
Rotational constants A, B, C (GHz): 3.02957, 1.64809, 1.27901
Dipole moment mu (Debye): 1.1401
Isotropic polarizability alpha (Bohr^3): 82.6
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0908
HOMO-LUMO gap (Hartree): 0.3338
Electronic spatial extent r2 (Bohr^2): 1045.4685
Zero-point vibrational energy (Hartree): 0.186547
Internal energy at 0 K (Hartree): -387.039533
Internal energy at 298.15 K (Hartree): -387.032601
Enthalpy at 298.15 K (Hartree): -387.031657
Free energy at 298.15 K (Hartree): -387.070613
Heat capacity at 298.15 K (cal/mol K): 29.111
Atomization energy at 0 K (kcal/mol): -2006.4612825181
Atomization energy at 298.15 K (kcal/mol): -2020.7760178261
Atomization enthalpy at 298.15 K (kcal/mol): -2032.630917854
Atomization free energy at 298.15 K (kcal/mol): -1863.338402289