Molecule SMILES: CC1CCC2OC3C2C13
Rotational constants A, B, C (GHz): 2.6562, 1.73287, 1.35772
Dipole moment mu (Debye): 1.5741
Isotropic polarizability alpha (Bohr^3): 80.65
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.3036
Electronic spatial extent r2 (Bohr^2): 1037.4351
Zero-point vibrational energy (Hartree): 0.185144
Internal energy at 0 K (Hartree): -387.068071
Internal energy at 298.15 K (Hartree): -387.060629
Enthalpy at 298.15 K (Hartree): -387.059685
Free energy at 298.15 K (Hartree): -387.099575
Heat capacity at 298.15 K (cal/mol K): 30.848
Atomization energy at 0 K (kcal/mol): -2024.36913436
Atomization energy at 298.15 K (kcal/mol): -2038.3638400781
Atomization enthalpy at 298.15 K (kcal/mol): -2050.218740106
Atomization free energy at 298.15 K (kcal/mol): -1881.5123179471