Molecule SMILES: OCCC1C2C3OC3C12
Rotational constants A, B, C (GHz): 3.97619, 0.91759, 0.84218
Dipole moment mu (Debye): 2.8275
Isotropic polarizability alpha (Bohr^3): 74.41
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0525
HOMO-LUMO gap (Hartree): 0.2831
Electronic spatial extent r2 (Bohr^2): 1394.2187
Zero-point vibrational energy (Hartree): 0.158204
Internal energy at 0 K (Hartree): -422.926511
Internal energy at 298.15 K (Hartree): -422.918031
Enthalpy at 298.15 K (Hartree): -422.917087
Free energy at 298.15 K (Hartree): -422.960796
Heat capacity at 298.15 K (cal/mol K): 32.079
Atomization energy at 0 K (kcal/mol): -1799.2057274711
Atomization energy at 298.15 K (kcal/mol): -1810.7713458501
Atomization enthalpy at 298.15 K (kcal/mol): -1821.440253868
Atomization free energy at 298.15 K (kcal/mol): -1671.208951687