Molecule SMILES: C1CC12CCOCC2
Rotational constants A, B, C (GHz): 3.75499, 1.7442, 1.43389
Dipole moment mu (Debye): 1.1978
Isotropic polarizability alpha (Bohr^3): 74.6
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0869
HOMO-LUMO gap (Hartree): 0.3255
Electronic spatial extent r2 (Bohr^2): 939.3126
Zero-point vibrational energy (Hartree): 0.17958
Internal energy at 0 K (Hartree): -349.003769
Internal energy at 298.15 K (Hartree): -348.996622
Enthalpy at 298.15 K (Hartree): -348.995678
Free energy at 298.15 K (Hartree): -349.034751
Heat capacity at 298.15 K (cal/mol K): 28.975
Atomization energy at 0 K (kcal/mol): -1887.86710159
Atomization energy at 298.15 K (kcal/mol): -1901.1577422101
Atomization enthalpy at 298.15 K (kcal/mol): -1912.420273742
Atomization free energy at 298.15 K (kcal/mol): -1753.8098438841