Molecule SMILES: OC12CCOC1OCC2
Rotational constants A, B, C (GHz): 2.11729, 1.96566, 1.47273
Dipole moment mu (Debye): 3.8524
Isotropic polarizability alpha (Bohr^3): 69.15
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.067
HOMO-LUMO gap (Hartree): 0.3206
Electronic spatial extent r2 (Bohr^2): 980.9725
Zero-point vibrational energy (Hartree): 0.161041
Internal energy at 0 K (Hartree): -460.176141
Internal energy at 298.15 K (Hartree): -460.168255
Enthalpy at 298.15 K (Hartree): -460.167311
Free energy at 298.15 K (Hartree): -460.210646
Heat capacity at 298.15 K (cal/mol K): 30.463
Atomization energy at 0 K (kcal/mol): -1819.1749463781
Atomization energy at 298.15 K (kcal/mol): -1831.112677594
Atomization enthalpy at 298.15 K (kcal/mol): -1841.781585612
Atomization free energy at 298.15 K (kcal/mol): -1691.060198902