Molecule SMILES: CCCCCCC1CO1
Rotational constants A, B, C (GHz): 7.22452, 0.42278, 0.414
Dipole moment mu (Debye): 1.712
Isotropic polarizability alpha (Bohr^3): 91.15
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): 0.0903
HOMO-LUMO gap (Hartree): 0.352
Electronic spatial extent r2 (Bohr^2): 2705.0708
Zero-point vibrational energy (Hartree): 0.227235
Internal energy at 0 K (Hartree): -389.482377
Internal energy at 298.15 K (Hartree): -389.471272
Enthalpy at 298.15 K (Hartree): -389.470327
Free energy at 298.15 K (Hartree): -389.520383
Heat capacity at 298.15 K (cal/mol K): 39.125
Atomization energy at 0 K (kcal/mol): -2283.6646382861
Atomization energy at 298.15 K (kcal/mol): -2298.9149895131
Atomization enthalpy at 298.15 K (kcal/mol): -2313.141246052
Atomization free energy at 298.15 K (kcal/mol): -2118.1459618471