Molecule SMILES: COC1C2C3OC3C12
Rotational constants A, B, C (GHz): 4.04535, 1.89662, 1.67169
Dipole moment mu (Debye): 2.4261
Isotropic polarizability alpha (Bohr^3): 63.83
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): 0.0528
HOMO-LUMO gap (Hartree): 0.2738
Electronic spatial extent r2 (Bohr^2): 823.4615
Zero-point vibrational energy (Hartree): 0.129006
Internal energy at 0 K (Hartree): -383.629473
Internal energy at 298.15 K (Hartree): -383.622314
Enthalpy at 298.15 K (Hartree): -383.62137
Free energy at 298.15 K (Hartree): -383.661194
Heat capacity at 298.15 K (cal/mol K): 26.864
Atomization energy at 0 K (kcal/mol): -1517.0023799911
Atomization energy at 298.15 K (kcal/mol): -1526.730652018
Atomization enthalpy at 298.15 K (kcal/mol): -1535.62119953
Atomization free energy at 298.15 K (kcal/mol): -1409.8947513081