Molecule SMILES: OC1CCCOC2CC12
Rotational constants A, B, C (GHz): 2.25588, 1.83133, 1.32766
Dipole moment mu (Debye): 2.2898
Isotropic polarizability alpha (Bohr^3): 77.62
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.3182
Electronic spatial extent r2 (Bohr^2): 1048.8111
Zero-point vibrational energy (Hartree): 0.185187
Internal energy at 0 K (Hartree): -424.214879
Internal energy at 298.15 K (Hartree): -424.207092
Enthalpy at 298.15 K (Hartree): -424.206148
Free energy at 298.15 K (Hartree): -424.246604
Heat capacity at 298.15 K (cal/mol K): 32.232
Atomization energy at 0 K (kcal/mol): -1979.8166228691
Atomization energy at 298.15 K (kcal/mol): -1993.594210473
Atomization enthalpy at 298.15 K (kcal/mol): -2005.449110501
Atomization free energy at 298.15 K (kcal/mol): -1836.842462273