Molecule SMILES: COC1OCC2COC12
Rotational constants A, B, C (GHz): 2.74331, 1.54715, 1.22339
Dipole moment mu (Debye): 1.5251
Isotropic polarizability alpha (Bohr^3): 70.56
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0687
HOMO-LUMO gap (Hartree): 0.3148
Electronic spatial extent r2 (Bohr^2): 1077.387
Zero-point vibrational energy (Hartree): 0.160202
Internal energy at 0 K (Hartree): -460.133427
Internal energy at 298.15 K (Hartree): -460.125255
Enthalpy at 298.15 K (Hartree): -460.12431
Free energy at 298.15 K (Hartree): -460.166817
Heat capacity at 298.15 K (cal/mol K): 30.091
Atomization energy at 0 K (kcal/mol): -1792.3715269521
Atomization energy at 298.15 K (kcal/mol): -1804.129790594
Atomization enthalpy at 298.15 K (kcal/mol): -1814.798071103
Atomization free energy at 298.15 K (kcal/mol): -1663.557106941