Molecule SMILES: C1C2CC11OCCC1C2
Rotational constants A, B, C (GHz): 3.09773, 1.71445, 1.40246
Dipole moment mu (Debye): 1.436
Isotropic polarizability alpha (Bohr^3): 81.19
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0851
HOMO-LUMO gap (Hartree): 0.3221
Electronic spatial extent r2 (Bohr^2): 997.6806
Zero-point vibrational energy (Hartree): 0.186738
Internal energy at 0 K (Hartree): -387.082235
Internal energy at 298.15 K (Hartree): -387.075375
Enthalpy at 298.15 K (Hartree): -387.074431
Free energy at 298.15 K (Hartree): -387.11328
Heat capacity at 298.15 K (cal/mol K): 29.175
Atomization energy at 0 K (kcal/mol): -2033.2571718361
Atomization energy at 298.15 K (kcal/mol): -2047.6170877921
Atomization enthalpy at 298.15 K (kcal/mol): -2059.47198782
Atomization free energy at 298.15 K (kcal/mol): -1890.112328792