Molecule SMILES: CCCCCC(C)O
Rotational constants A, B, C (GHz): 6.0948, 0.62734, 0.59422
Dipole moment mu (Debye): 1.3589
Isotropic polarizability alpha (Bohr^3): 82.92
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.3346
Electronic spatial extent r2 (Bohr^2): 1972.2504
Zero-point vibrational energy (Hartree): 0.221395
Internal energy at 0 K (Hartree): -351.421494
Internal energy at 298.15 K (Hartree): -351.410726
Enthalpy at 298.15 K (Hartree): -351.409782
Free energy at 298.15 K (Hartree): -351.45773
Heat capacity at 298.15 K (cal/mol K): 38.531
Atomization energy at 0 K (kcal/mol): -2149.308058787
Atomization energy at 298.15 K (kcal/mol): -2163.8807002941
Atomization enthalpy at 298.15 K (kcal/mol): -2177.515215846
Atomization free energy at 298.15 K (kcal/mol): -1991.8058098231