Molecule SMILES: C1C2CCCC3OC2C13
Rotational constants A, B, C (GHz): 2.32657, 2.08473, 1.67407
Dipole moment mu (Debye): 1.4804
Isotropic polarizability alpha (Bohr^3): 79.9
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0803
HOMO-LUMO gap (Hartree): 0.3142
Electronic spatial extent r2 (Bohr^2): 941.2641
Zero-point vibrational energy (Hartree): 0.187013
Internal energy at 0 K (Hartree): -387.068597
Internal energy at 298.15 K (Hartree): -387.061839
Enthalpy at 298.15 K (Hartree): -387.060895
Free energy at 298.15 K (Hartree): -387.099286
Heat capacity at 298.15 K (cal/mol K): 28.996
Atomization energy at 0 K (kcal/mol): -2024.6992040941
Atomization energy at 298.15 K (kcal/mol): -2039.1231259681
Atomization enthalpy at 298.15 K (kcal/mol): -2050.978025996
Atomization free energy at 298.15 K (kcal/mol): -1881.3309678461