Molecule SMILES: OCC1CC11CC(O)C1
Rotational constants A, B, C (GHz): 2.13996, 1.60839, 1.10989
Dipole moment mu (Debye): 3.044
Isotropic polarizability alpha (Bohr^3): 79.33
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.057
HOMO-LUMO gap (Hartree): 0.2945
Electronic spatial extent r2 (Bohr^2): 1162.786
Zero-point vibrational energy (Hartree): 0.182202
Internal energy at 0 K (Hartree): -424.192799
Internal energy at 298.15 K (Hartree): -424.183793
Enthalpy at 298.15 K (Hartree): -424.182849
Free energy at 298.15 K (Hartree): -424.226142
Heat capacity at 298.15 K (cal/mol K): 35.215
Atomization energy at 0 K (kcal/mol): -1965.9612241491
Atomization energy at 298.15 K (kcal/mol): -1978.9738782821
Atomization enthalpy at 298.15 K (kcal/mol): -1990.82877831
Atomization free energy at 298.15 K (kcal/mol): -1824.0023731151