Molecule SMILES: COC(C)CCC(C)O
Rotational constants A, B, C (GHz): 3.00049, 0.68572, 0.5843
Dipole moment mu (Debye): 1.8873
Isotropic polarizability alpha (Bohr^3): 86.71
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.3247
Electronic spatial extent r2 (Bohr^2): 1992.742
Zero-point vibrational energy (Hartree): 0.225257
Internal energy at 0 K (Hartree): -426.627262
Internal energy at 298.15 K (Hartree): -426.615333
Enthalpy at 298.15 K (Hartree): -426.614388
Free energy at 298.15 K (Hartree): -426.665302
Heat capacity at 298.15 K (cal/mol K): 42.513
Atomization energy at 0 K (kcal/mol): -2237.905426988
Atomization energy at 298.15 K (kcal/mol): -2252.6380832901
Atomization enthalpy at 298.15 K (kcal/mol): -2266.864339829
Atomization free energy at 298.15 K (kcal/mol): -2072.1520621831