Molecule SMILES: CC1CC2OC3C2CC13
Rotational constants A, B, C (GHz): 2.62405, 1.84986, 1.64146
Dipole moment mu (Debye): 1.596
Isotropic polarizability alpha (Bohr^3): 79.92
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0818
HOMO-LUMO gap (Hartree): 0.3109
Electronic spatial extent r2 (Bohr^2): 957.1961
Zero-point vibrational energy (Hartree): 0.185723
Internal energy at 0 K (Hartree): -387.069541
Internal energy at 298.15 K (Hartree): -387.062513
Enthalpy at 298.15 K (Hartree): -387.061568
Free energy at 298.15 K (Hartree): -387.100414
Heat capacity at 298.15 K (cal/mol K): 29.955
Atomization energy at 0 K (kcal/mol): -2025.2915725901
Atomization energy at 298.15 K (kcal/mol): -2039.5460670341
Atomization enthalpy at 298.15 K (kcal/mol): -2051.400339553
Atomization free energy at 298.15 K (kcal/mol): -1882.038797998