Molecule SMILES: OCC1(O)C2CCOC12
Rotational constants A, B, C (GHz): 2.87797, 1.29486, 1.14986
Dipole moment mu (Debye): 2.2111
Isotropic polarizability alpha (Bohr^3): 71.15
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.0621
HOMO-LUMO gap (Hartree): 0.2828
Electronic spatial extent r2 (Bohr^2): 1139.1407
Zero-point vibrational energy (Hartree): 0.159106
Internal energy at 0 K (Hartree): -460.133978
Internal energy at 298.15 K (Hartree): -460.125289
Enthalpy at 298.15 K (Hartree): -460.124345
Free energy at 298.15 K (Hartree): -460.167188
Heat capacity at 298.15 K (cal/mol K): 33.079
Atomization energy at 0 K (kcal/mol): -1792.7172844111
Atomization energy at 298.15 K (kcal/mol): -1804.1511259001
Atomization enthalpy at 298.15 K (kcal/mol): -1814.820033918
Atomization free energy at 298.15 K (kcal/mol): -1663.7899127801