Molecule SMILES: C1OC23CCC(C2)OC13
Rotational constants A, B, C (GHz): 2.96649, 1.8802, 1.54888
Dipole moment mu (Debye): 1.2016
Isotropic polarizability alpha (Bohr^3): 73.04
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.068
HOMO-LUMO gap (Hartree): 0.3079
Electronic spatial extent r2 (Bohr^2): 916.3984
Zero-point vibrational energy (Hartree): 0.162711
Internal energy at 0 K (Hartree): -422.999422
Internal energy at 298.15 K (Hartree): -422.992972
Enthalpy at 298.15 K (Hartree): -422.992028
Free energy at 298.15 K (Hartree): -423.029823
Heat capacity at 298.15 K (cal/mol K): 27.712
Atomization energy at 0 K (kcal/mol): -1844.9580361701
Atomization energy at 298.15 K (kcal/mol): -1857.7974978191
Atomization enthalpy at 298.15 K (kcal/mol): -1868.466405837
Atomization free energy at 298.15 K (kcal/mol): -1714.5240154301