Molecule SMILES: C1OC2C3CCCC2C13
Rotational constants A, B, C (GHz): 3.45805, 1.51583, 1.38035
Dipole moment mu (Debye): 1.8418
Isotropic polarizability alpha (Bohr^3): 80.68
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.3054
Electronic spatial extent r2 (Bohr^2): 1022.8907
Zero-point vibrational energy (Hartree): 0.187229
Internal energy at 0 K (Hartree): -387.085791
Internal energy at 298.15 K (Hartree): -387.079065
Enthalpy at 298.15 K (Hartree): -387.078121
Free energy at 298.15 K (Hartree): -387.116497
Heat capacity at 298.15 K (cal/mol K): 28.716
Atomization energy at 0 K (kcal/mol): -2035.48859384
Atomization energy at 298.15 K (kcal/mol): -2049.9325960021
Atomization enthalpy at 298.15 K (kcal/mol): -2061.78749603
Atomization free energy at 298.15 K (kcal/mol): -1892.1310252451