Molecule SMILES: C1CC11OC2CCCC12
Rotational constants A, B, C (GHz): 3.21525, 1.44337, 1.2603
Dipole moment mu (Debye): 1.5781
Isotropic polarizability alpha (Bohr^3): 81.71
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.3055
Electronic spatial extent r2 (Bohr^2): 1091.8878
Zero-point vibrational energy (Hartree): 0.184339
Internal energy at 0 K (Hartree): -387.079532
Internal energy at 298.15 K (Hartree): -387.071875
Enthalpy at 298.15 K (Hartree): -387.070931
Free energy at 298.15 K (Hartree): -387.111574
Heat capacity at 298.15 K (cal/mol K): 31.228
Atomization energy at 0 K (kcal/mol): -2031.561015009
Atomization energy at 298.15 K (kcal/mol): -2045.420806292
Atomization enthalpy at 298.15 K (kcal/mol): -2057.27570632
Atomization free energy at 298.15 K (kcal/mol): -1889.041798438