Molecule SMILES: C1C2OCC3(COC3)C12
Rotational constants A, B, C (GHz): 3.47234, 1.33066, 1.20364
Dipole moment mu (Debye): 1.3984
Isotropic polarizability alpha (Bohr^3): 73.67
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0685
HOMO-LUMO gap (Hartree): 0.3049
Electronic spatial extent r2 (Bohr^2): 1079.3545
Zero-point vibrational energy (Hartree): 0.160635
Internal energy at 0 K (Hartree): -422.983612
Internal energy at 298.15 K (Hartree): -422.976069
Enthalpy at 298.15 K (Hartree): -422.975125
Free energy at 298.15 K (Hartree): -423.016191
Heat capacity at 298.15 K (cal/mol K): 29.287
Atomization energy at 0 K (kcal/mol): -1835.0371188801
Atomization energy at 298.15 K (kcal/mol): -1847.1907131921
Atomization enthalpy at 298.15 K (kcal/mol): -1857.85962121
Atomization free energy at 298.15 K (kcal/mol): -1705.969812742