Molecule SMILES: C1C2OC3CCCC2C13
Rotational constants A, B, C (GHz): 2.96444, 1.82624, 1.55398
Dipole moment mu (Debye): 1.4758
Isotropic polarizability alpha (Bohr^3): 80.65
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0839
HOMO-LUMO gap (Hartree): 0.3154
Electronic spatial extent r2 (Bohr^2): 955.6591
Zero-point vibrational energy (Hartree): 0.187462
Internal energy at 0 K (Hartree): -387.092294
Internal energy at 298.15 K (Hartree): -387.085752
Enthalpy at 298.15 K (Hartree): -387.084808
Free energy at 298.15 K (Hartree): -387.122746
Heat capacity at 298.15 K (cal/mol K): 28.521
Atomization energy at 0 K (kcal/mol): -2039.569284867
Atomization energy at 298.15 K (kcal/mol): -2054.128748685
Atomization enthalpy at 298.15 K (kcal/mol): -2065.983648713
Atomization free energy at 298.15 K (kcal/mol): -1896.052328986