Molecule SMILES: CC1COCC11CCO1
Rotational constants A, B, C (GHz): 2.47285, 1.53617, 1.15219
Dipole moment mu (Debye): 2.5806
Isotropic polarizability alpha (Bohr^3): 77.44
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.307
Electronic spatial extent r2 (Bohr^2): 1144.3571
Zero-point vibrational energy (Hartree): 0.183279
Internal energy at 0 K (Hartree): -424.214096
Internal energy at 298.15 K (Hartree): -424.205514
Enthalpy at 298.15 K (Hartree): -424.20457
Free energy at 298.15 K (Hartree): -424.248045
Heat capacity at 298.15 K (cal/mol K): 32.528
Atomization energy at 0 K (kcal/mol): -1979.3252833221
Atomization energy at 298.15 K (kcal/mol): -1992.604001271
Atomization enthalpy at 298.15 K (kcal/mol): -2004.458901299
Atomization free energy at 298.15 K (kcal/mol): -1837.746702742