Molecule SMILES: C1CC2OCCOC2O1
Rotational constants A, B, C (GHz): 3.18477, 1.53768, 1.10699
Dipole moment mu (Debye): 1.5821
Isotropic polarizability alpha (Bohr^3): 71.15
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0843
HOMO-LUMO gap (Hartree): 0.3171
Electronic spatial extent r2 (Bohr^2): 1090.0507
Zero-point vibrational energy (Hartree): 0.162291
Internal energy at 0 K (Hartree): -460.155166
Internal energy at 298.15 K (Hartree): -460.147883
Enthalpy at 298.15 K (Hartree): -460.146939
Free energy at 298.15 K (Hartree): -460.187052
Heat capacity at 298.15 K (cal/mol K): 28.661
Atomization energy at 0 K (kcal/mol): -1806.0129451031
Atomization energy at 298.15 K (kcal/mol): -1818.3290642461
Atomization enthalpy at 298.15 K (kcal/mol): -1828.997972264
Atomization free energy at 298.15 K (kcal/mol): -1676.2547515561