Molecule SMILES: CC1C2CC3OCC2C13
Rotational constants A, B, C (GHz): 3.52466, 1.50702, 1.41992
Dipole moment mu (Debye): 1.7039
Isotropic polarizability alpha (Bohr^3): 80.59
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.087
HOMO-LUMO gap (Hartree): 0.3213
Electronic spatial extent r2 (Bohr^2): 1016.7826
Zero-point vibrational energy (Hartree): 0.186243
Internal energy at 0 K (Hartree): -387.085552
Internal energy at 298.15 K (Hartree): -387.078524
Enthalpy at 298.15 K (Hartree): -387.07758
Free energy at 298.15 K (Hartree): -387.116588
Heat capacity at 298.15 K (cal/mol K): 29.603
Atomization energy at 0 K (kcal/mol): -2035.3386191891
Atomization energy at 298.15 K (kcal/mol): -2049.5931136331
Atomization enthalpy at 298.15 K (kcal/mol): -2061.448013661
Atomization free energy at 298.15 K (kcal/mol): -1892.188128564