Molecule SMILES: CC1CCOCC(C)O1
Rotational constants A, B, C (GHz): 1.94819, 1.61339, 0.96608
Dipole moment mu (Debye): 0.5582
Isotropic polarizability alpha (Bohr^3): 82.68
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0865
HOMO-LUMO gap (Hartree): 0.324
Electronic spatial extent r2 (Bohr^2): 1303.2766
Zero-point vibrational energy (Hartree): 0.205711
Internal energy at 0 K (Hartree): -425.432615
Internal energy at 298.15 K (Hartree): -425.423101
Enthalpy at 298.15 K (Hartree): -425.422157
Free energy at 298.15 K (Hartree): -425.466598
Heat capacity at 298.15 K (cal/mol K): 36.322
Atomization energy at 0 K (kcal/mol): -2116.1053025791
Atomization energy at 298.15 K (kcal/mol): -2130.576287628
Atomization enthalpy at 298.15 K (kcal/mol): -2143.6171796661
Atomization free energy at 298.15 K (kcal/mol): -1961.177095533