Molecule SMILES: CC1OC11CCOC1C
Rotational constants A, B, C (GHz): 2.67788, 1.31008, 1.1143
Dipole moment mu (Debye): 2.4867
Isotropic polarizability alpha (Bohr^3): 77.79
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3203
Electronic spatial extent r2 (Bohr^2): 1206.1182
Zero-point vibrational energy (Hartree): 0.181589
Internal energy at 0 K (Hartree): -424.221714
Internal energy at 298.15 K (Hartree): -424.212513
Enthalpy at 298.15 K (Hartree): -424.211568
Free energy at 298.15 K (Hartree): -424.255988
Heat capacity at 298.15 K (cal/mol K): 34.531
Atomization energy at 0 K (kcal/mol): -1984.1056468841
Atomization energy at 298.15 K (kcal/mol): -1996.9959367621
Atomization enthalpy at 298.15 K (kcal/mol): -2008.850209281
Atomization free energy at 298.15 K (kcal/mol): -1842.7310067291