Molecule SMILES: C1CC11CCC2OCC12
Rotational constants A, B, C (GHz): 2.97528, 1.51963, 1.23787
Dipole moment mu (Debye): 1.6724
Isotropic polarizability alpha (Bohr^3): 81.34
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0818
HOMO-LUMO gap (Hartree): 0.3235
Electronic spatial extent r2 (Bohr^2): 1083.4901
Zero-point vibrational energy (Hartree): 0.184855
Internal energy at 0 K (Hartree): -387.075786
Internal energy at 298.15 K (Hartree): -387.068175
Enthalpy at 298.15 K (Hartree): -387.067231
Free energy at 298.15 K (Hartree): -387.107762
Heat capacity at 298.15 K (cal/mol K): 30.853
Atomization energy at 0 K (kcal/mol): -2029.2103662951
Atomization energy at 298.15 K (kcal/mol): -2043.0990229921
Atomization enthalpy at 298.15 K (kcal/mol): -2054.95392302
Atomization free energy at 298.15 K (kcal/mol): -1886.6497341301