Molecule SMILES: OC1C2COC2C11CC1
Rotational constants A, B, C (GHz): 2.48411, 1.69848, 1.30279
Dipole moment mu (Debye): 0.818
Isotropic polarizability alpha (Bohr^3): 74.9
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0576
HOMO-LUMO gap (Hartree): 0.3014
Electronic spatial extent r2 (Bohr^2): 1034.9882
Zero-point vibrational energy (Hartree): 0.15951
Internal energy at 0 K (Hartree): -422.968725
Internal energy at 298.15 K (Hartree): -422.960685
Enthalpy at 298.15 K (Hartree): -422.959741
Free energy at 298.15 K (Hartree): -423.001644
Heat capacity at 298.15 K (cal/mol K): 31.234
Atomization energy at 0 K (kcal/mol): -1825.6953923971
Atomization energy at 298.15 K (kcal/mol): -1837.537114736
Atomization enthalpy at 298.15 K (kcal/mol): -1848.206022754
Atomization free energy at 298.15 K (kcal/mol): -1696.841439319