Molecule SMILES: OC1CC11OCC11CC1
Rotational constants A, B, C (GHz): 2.94039, 1.31796, 1.15254
Dipole moment mu (Debye): 2.8627
Isotropic polarizability alpha (Bohr^3): 75.93
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0563
HOMO-LUMO gap (Hartree): 0.2853
Electronic spatial extent r2 (Bohr^2): 1138.5989
Zero-point vibrational energy (Hartree): 0.157891
Internal energy at 0 K (Hartree): -422.96312
Internal energy at 298.15 K (Hartree): -422.954662
Enthalpy at 298.15 K (Hartree): -422.953717
Free energy at 298.15 K (Hartree): -422.996128
Heat capacity at 298.15 K (cal/mol K): 32.846
Atomization energy at 0 K (kcal/mol): -1822.1782044521
Atomization energy at 298.15 K (kcal/mol): -1833.757628029
Atomization enthalpy at 298.15 K (kcal/mol): -1844.425908538
Atomization free energy at 298.15 K (kcal/mol): -1693.3800996751