Molecule SMILES: OCC12OC1C1CCC21
Rotational constants A, B, C (GHz): 3.41179, 1.27326, 1.16614
Dipole moment mu (Debye): 1.4659
Isotropic polarizability alpha (Bohr^3): 74.92
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0603
HOMO-LUMO gap (Hartree): 0.3076
Electronic spatial extent r2 (Bohr^2): 1126.7788
Zero-point vibrational energy (Hartree): 0.158948
Internal energy at 0 K (Hartree): -422.958267
Internal energy at 298.15 K (Hartree): -422.950127
Enthalpy at 298.15 K (Hartree): -422.949183
Free energy at 298.15 K (Hartree): -422.991048
Heat capacity at 298.15 K (cal/mol K): 31.429
Atomization energy at 0 K (kcal/mol): -1819.132903275
Atomization energy at 298.15 K (kcal/mol): -1830.911874714
Atomization enthalpy at 298.15 K (kcal/mol): -1841.580782732
Atomization free energy at 298.15 K (kcal/mol): -1690.192353955