Molecule SMILES: CC1COCC2COC12
Rotational constants A, B, C (GHz): 2.17972, 1.87691, 1.16282
Dipole moment mu (Debye): 0.9164
Isotropic polarizability alpha (Bohr^3): 77.7
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.3112
Electronic spatial extent r2 (Bohr^2): 1108.9124
Zero-point vibrational energy (Hartree): 0.184761
Internal energy at 0 K (Hartree): -424.213791
Internal energy at 298.15 K (Hartree): -424.205695
Enthalpy at 298.15 K (Hartree): -424.204751
Free energy at 298.15 K (Hartree): -424.246378
Heat capacity at 298.15 K (cal/mol K): 31.531
Atomization energy at 0 K (kcal/mol): -1979.1338930771
Atomization energy at 298.15 K (kcal/mol): -1992.7175804
Atomization enthalpy at 298.15 K (kcal/mol): -2004.572480428
Atomization free energy at 298.15 K (kcal/mol): -1836.700645239