Molecule SMILES: OCC1CCOC11CC1
Rotational constants A, B, C (GHz): 2.43596, 1.3779, 1.05538
Dipole moment mu (Debye): 0.8819
Isotropic polarizability alpha (Bohr^3): 78.18
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.3086
Electronic spatial extent r2 (Bohr^2): 1213.6801
Zero-point vibrational energy (Hartree): 0.182779
Internal energy at 0 K (Hartree): -424.210296
Internal energy at 298.15 K (Hartree): -424.201223
Enthalpy at 298.15 K (Hartree): -424.200279
Free energy at 298.15 K (Hartree): -424.24474
Heat capacity at 298.15 K (cal/mol K): 34.094
Atomization energy at 0 K (kcal/mol): -1976.9407491221
Atomization energy at 298.15 K (kcal/mol): -1989.911360152
Atomization enthalpy at 298.15 K (kcal/mol): -2001.76626018
Atomization free energy at 298.15 K (kcal/mol): -1835.6727854971