Molecule SMILES: CCOC1OCC2CC12
Rotational constants A, B, C (GHz): 3.929, 0.99408, 0.8828
Dipole moment mu (Debye): 1.1667
Isotropic polarizability alpha (Bohr^3): 79.57
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0907
HOMO-LUMO gap (Hartree): 0.3452
Electronic spatial extent r2 (Bohr^2): 1402.1811
Zero-point vibrational energy (Hartree): 0.182873
Internal energy at 0 K (Hartree): -424.219615
Internal energy at 298.15 K (Hartree): -424.210762
Enthalpy at 298.15 K (Hartree): -424.209818
Free energy at 298.15 K (Hartree): -424.253884
Heat capacity at 298.15 K (cal/mol K): 32.98
Atomization energy at 0 K (kcal/mol): -1982.788505493
Atomization energy at 298.15 K (kcal/mol): -1995.8971685031
Atomization enthalpy at 298.15 K (kcal/mol): -2007.752068531
Atomization free energy at 298.15 K (kcal/mol): -1841.410727793