Molecule SMILES: OC1CC11CCC2OC12
Rotational constants A, B, C (GHz): 3.2432, 1.25291, 1.16701
Dipole moment mu (Debye): 2.8868
Isotropic polarizability alpha (Bohr^3): 74.72
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0691
HOMO-LUMO gap (Hartree): 0.3057
Electronic spatial extent r2 (Bohr^2): 1125.733
Zero-point vibrational energy (Hartree): 0.159105
Internal energy at 0 K (Hartree): -422.997026
Internal energy at 298.15 K (Hartree): -422.98861
Enthalpy at 298.15 K (Hartree): -422.987666
Free energy at 298.15 K (Hartree): -423.030846
Heat capacity at 298.15 K (cal/mol K): 31.816
Atomization energy at 0 K (kcal/mol): -1843.4545246061
Atomization energy at 298.15 K (kcal/mol): -1855.060303561
Atomization enthalpy at 298.15 K (kcal/mol): -1865.729211579
Atomization free energy at 298.15 K (kcal/mol): -1715.1659571371