Molecule SMILES: CC1OC(C)C11CC1O
Rotational constants A, B, C (GHz): 2.19591, 1.42851, 1.10143
Dipole moment mu (Debye): 2.7879
Isotropic polarizability alpha (Bohr^3): 78.95
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.3093
Electronic spatial extent r2 (Bohr^2): 1213.4817
Zero-point vibrational energy (Hartree): 0.180212
Internal energy at 0 K (Hartree): -424.196506
Internal energy at 298.15 K (Hartree): -424.186816
Enthalpy at 298.15 K (Hartree): -424.185871
Free energy at 298.15 K (Hartree): -424.230859
Heat capacity at 298.15 K (cal/mol K): 36.411
Atomization energy at 0 K (kcal/mol): -1968.2874000121
Atomization energy at 298.15 K (kcal/mol): -1980.8708379891
Atomization enthalpy at 298.15 K (kcal/mol): -1992.725110508
Atomization free energy at 298.15 K (kcal/mol): -1826.9623330681