Molecule SMILES: CC1CCC2C3OC2C13
Rotational constants A, B, C (GHz): 2.83657, 1.62394, 1.31156
Dipole moment mu (Debye): 2.2205
Isotropic polarizability alpha (Bohr^3): 80.69
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0679
HOMO-LUMO gap (Hartree): 0.2958
Electronic spatial extent r2 (Bohr^2): 1050.6114
Zero-point vibrational energy (Hartree): 0.184865
Internal energy at 0 K (Hartree): -387.040864
Internal energy at 298.15 K (Hartree): -387.033446
Enthalpy at 298.15 K (Hartree): -387.032502
Free energy at 298.15 K (Hartree): -387.072376
Heat capacity at 298.15 K (cal/mol K): 30.666
Atomization energy at 0 K (kcal/mol): -2007.2964969971
Atomization energy at 298.15 K (kcal/mol): -2021.3062629311
Atomization enthalpy at 298.15 K (kcal/mol): -2033.161162959
Atomization free energy at 298.15 K (kcal/mol): -1864.4447006561