Molecule SMILES: CC1OCC2OCCC12
Rotational constants A, B, C (GHz): 2.50912, 1.72261, 1.28216
Dipole moment mu (Debye): 1.8511
Isotropic polarizability alpha (Bohr^3): 77.09
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0742
HOMO-LUMO gap (Hartree): 0.3085
Electronic spatial extent r2 (Bohr^2): 1062.6773
Zero-point vibrational energy (Hartree): 0.185374
Internal energy at 0 K (Hartree): -424.244979
Internal energy at 298.15 K (Hartree): -424.237138
Enthalpy at 298.15 K (Hartree): -424.236193
Free energy at 298.15 K (Hartree): -424.27742
Heat capacity at 298.15 K (cal/mol K): 30.998
Atomization energy at 0 K (kcal/mol): -1998.7046437691
Atomization energy at 298.15 K (kcal/mol): -2012.4483458871
Atomization enthalpy at 298.15 K (kcal/mol): -2024.302618406
Atomization free energy at 298.15 K (kcal/mol): -1856.1797796171