Molecule SMILES: OCC1(O)CC11CCC1
Rotational constants A, B, C (GHz): 3.14462, 1.09587, 1.0085
Dipole moment mu (Debye): 2.0073
Isotropic polarizability alpha (Bohr^3): 79.59
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0628
HOMO-LUMO gap (Hartree): 0.2969
Electronic spatial extent r2 (Bohr^2): 1284.2832
Zero-point vibrational energy (Hartree): 0.181204
Internal energy at 0 K (Hartree): -424.191696
Internal energy at 298.15 K (Hartree): -424.182166
Enthalpy at 298.15 K (Hartree): -424.181222
Free energy at 298.15 K (Hartree): -424.22604
Heat capacity at 298.15 K (cal/mol K): 36.124
Atomization energy at 0 K (kcal/mol): -1965.269081722
Atomization energy at 298.15 K (kcal/mol): -1977.952921139
Atomization enthalpy at 298.15 K (kcal/mol): -1989.807821167
Atomization free energy at 298.15 K (kcal/mol): -1823.938367197