Molecule SMILES: OC1C2C3OCC1C23O
Rotational constants A, B, C (GHz): 2.6617, 1.71803, 1.45188
Dipole moment mu (Debye): 2.2107
Isotropic polarizability alpha (Bohr^3): 66.95
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): 0.0636
HOMO-LUMO gap (Hartree): 0.2803
Electronic spatial extent r2 (Bohr^2): 946.3759
Zero-point vibrational energy (Hartree): 0.136253
Internal energy at 0 K (Hartree): -458.915175
Internal energy at 298.15 K (Hartree): -458.907586
Enthalpy at 298.15 K (Hartree): -458.906642
Free energy at 298.15 K (Hartree): -458.946794
Heat capacity at 298.15 K (cal/mol K): 30.118
Atomization energy at 0 K (kcal/mol): -1655.7590525981
Atomization energy at 298.15 K (kcal/mol): -1666.106048499
Atomization enthalpy at 298.15 K (kcal/mol): -1675.588964507
Atomization free energy at 298.15 K (kcal/mol): -1539.20427592