Molecule SMILES: O=CCOC1CCOC1
Rotational constants A, B, C (GHz): 4.3985, 0.74039, 0.71193
Dipole moment mu (Debye): 2.5086
Isotropic polarizability alpha (Bohr^3): 72.73
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 1597.2575
Zero-point vibrational energy (Hartree): 0.157591
Internal energy at 0 K (Hartree): -460.158157
Internal energy at 298.15 K (Hartree): -460.148817
Enthalpy at 298.15 K (Hartree): -460.147873
Free energy at 298.15 K (Hartree): -460.194596
Heat capacity at 298.15 K (cal/mol K): 32.02
Atomization energy at 0 K (kcal/mol): -1807.8898245221
Atomization energy at 298.15 K (kcal/mol): -1818.915157652
Atomization enthalpy at 298.15 K (kcal/mol): -1829.58406567
Atomization free energy at 298.15 K (kcal/mol): -1680.988679452