Molecule SMILES: C1OC2C3OC2C13
Rotational constants A, B, C (GHz): 6.30607, 3.03425, 2.67506
Dipole moment mu (Debye): 1.4741
Isotropic polarizability alpha (Bohr^3): 52.3
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.3067
Electronic spatial extent r2 (Bohr^2): 533.2109
Zero-point vibrational energy (Hartree): 0.103343
Internal energy at 0 K (Hartree): -344.377098
Internal energy at 298.15 K (Hartree): -344.372374
Enthalpy at 298.15 K (Hartree): -344.371429
Free energy at 298.15 K (Hartree): -344.405342
Heat capacity at 298.15 K (cal/mol K): 19.146
Atomization energy at 0 K (kcal/mol): -1262.825466978
Atomization energy at 298.15 K (kcal/mol): -1271.415437679
Atomization enthalpy at 298.15 K (kcal/mol): -1278.526997176
Atomization free energy at 298.15 K (kcal/mol): -1176.034069679