Molecule SMILES: CCOC12CC3C1CC23
Rotational constants A, B, C (GHz): 3.66734, 1.12322, 1.00275
Dipole moment mu (Debye): 1.0164
Isotropic polarizability alpha (Bohr^3): 83.81
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0983
HOMO-LUMO gap (Hartree): 0.3425
Electronic spatial extent r2 (Bohr^2): 1287.707
Zero-point vibrational energy (Hartree): 0.182264
Internal energy at 0 K (Hartree): -387.013634
Internal energy at 298.15 K (Hartree): -387.005258
Enthalpy at 298.15 K (Hartree): -387.004314
Free energy at 298.15 K (Hartree): -387.047155
Heat capacity at 298.15 K (cal/mol K): 32.35
Atomization energy at 0 K (kcal/mol): -1990.2094269271
Atomization energy at 298.15 K (kcal/mol): -2003.6180392391
Atomization enthalpy at 298.15 K (kcal/mol): -2015.472939267
Atomization free energy at 298.15 K (kcal/mol): -1848.618296167