Molecule SMILES: OCC1CC2CC3C2C13
Rotational constants A, B, C (GHz): 3.03449, 1.36361, 1.23227
Dipole moment mu (Debye): 1.8224
Isotropic polarizability alpha (Bohr^3): 80.27
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.3298
Electronic spatial extent r2 (Bohr^2): 1107.9138
Zero-point vibrational energy (Hartree): 0.185306
Internal energy at 0 K (Hartree): -387.064978
Internal energy at 298.15 K (Hartree): -387.057249
Enthalpy at 298.15 K (Hartree): -387.056305
Free energy at 298.15 K (Hartree): -387.097192
Heat capacity at 298.15 K (cal/mol K): 31.307
Atomization energy at 0 K (kcal/mol): -2022.428249023
Atomization energy at 298.15 K (kcal/mol): -2036.2428596581
Atomization enthalpy at 298.15 K (kcal/mol): -2048.097759686
Atomization free energy at 298.15 K (kcal/mol): -1880.016964