Molecule SMILES: CCC1C2OC1C2OC
Rotational constants A, B, C (GHz): 2.95123, 1.0424, 0.89386
Dipole moment mu (Debye): 1.6937
Isotropic polarizability alpha (Bohr^3): 79.74
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3122
Electronic spatial extent r2 (Bohr^2): 1412.2521
Zero-point vibrational energy (Hartree): 0.180895
Internal energy at 0 K (Hartree): -424.146283
Internal energy at 298.15 K (Hartree): -424.136978
Enthalpy at 298.15 K (Hartree): -424.136034
Free energy at 298.15 K (Hartree): -424.180874
Heat capacity at 298.15 K (cal/mol K): 34.309
Atomization energy at 0 K (kcal/mol): -1936.7720155051
Atomization energy at 298.15 K (kcal/mol): -1949.597044447
Atomization enthalpy at 298.15 K (kcal/mol): -1961.451944475
Atomization free energy at 298.15 K (kcal/mol): -1795.596295703