Molecule SMILES: CC1OC11COCC1O
Rotational constants A, B, C (GHz): 2.46054, 1.43732, 1.09383
Dipole moment mu (Debye): 1.6973
Isotropic polarizability alpha (Bohr^3): 71.22
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0531
HOMO-LUMO gap (Hartree): 0.2951
Electronic spatial extent r2 (Bohr^2): 1162.0749
Zero-point vibrational energy (Hartree): 0.158095
Internal energy at 0 K (Hartree): -460.141137
Internal energy at 298.15 K (Hartree): -460.132164
Enthalpy at 298.15 K (Hartree): -460.13122
Free energy at 298.15 K (Hartree): -460.174978
Heat capacity at 298.15 K (cal/mol K): 33.308
Atomization energy at 0 K (kcal/mol): -1797.2096213421
Atomization energy at 298.15 K (kcal/mol): -1808.465250275
Atomization enthalpy at 298.15 K (kcal/mol): -1819.134158293
Atomization free energy at 298.15 K (kcal/mol): -1668.6782078901