Molecule SMILES: CC1OCC2OCC12C
Rotational constants A, B, C (GHz): 2.11261, 1.81491, 1.38042
Dipole moment mu (Debye): 2.2591
Isotropic polarizability alpha (Bohr^3): 77.42
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.3144
Electronic spatial extent r2 (Bohr^2): 1062.144
Zero-point vibrational energy (Hartree): 0.18277
Internal energy at 0 K (Hartree): -424.222996
Internal energy at 298.15 K (Hartree): -424.214426
Enthalpy at 298.15 K (Hartree): -424.213482
Free energy at 298.15 K (Hartree): -424.25574
Heat capacity at 298.15 K (cal/mol K): 33.224
Atomization energy at 0 K (kcal/mol): -1984.9101134221
Atomization energy at 298.15 K (kcal/mol): -1998.196361479
Atomization enthalpy at 298.15 K (kcal/mol): -2010.051261507
Atomization free energy at 298.15 K (kcal/mol): -1842.575384497