Molecule SMILES: CC1COCCOCO1
Rotational constants A, B, C (GHz): 2.38717, 1.51535, 1.06198
Dipole moment mu (Debye): 2.7267
Isotropic polarizability alpha (Bohr^3): 75.7
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.3242
Electronic spatial extent r2 (Bohr^2): 1193.1046
Zero-point vibrational energy (Hartree): 0.183475
Internal energy at 0 K (Hartree): -461.344812
Internal energy at 298.15 K (Hartree): -461.336168
Enthalpy at 298.15 K (Hartree): -461.335224
Free energy at 298.15 K (Hartree): -461.37794
Heat capacity at 298.15 K (cal/mol K): 33.19
Atomization energy at 0 K (kcal/mol): -1924.6748970031
Atomization energy at 298.15 K (kcal/mol): -1937.914081885
Atomization enthalpy at 298.15 K (kcal/mol): -1949.768981913
Atomization free energy at 298.15 K (kcal/mol): -1782.3251078621