Molecule SMILES: C1C2C3OC2C2OC3C12
Rotational constants A, B, C (GHz): 2.68677, 2.58431, 1.97111
Dipole moment mu (Debye): 3.0809
Isotropic polarizability alpha (Bohr^3): 68.54
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.039
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 774.6306
Zero-point vibrational energy (Hartree): 0.140299
Internal energy at 0 K (Hartree): -421.779917
Internal energy at 298.15 K (Hartree): -421.774673
Enthalpy at 298.15 K (Hartree): -421.773729
Free energy at 298.15 K (Hartree): -421.80921
Heat capacity at 298.15 K (cal/mol K): 23.713
Atomization energy at 0 K (kcal/mol): -1707.5592930391
Atomization energy at 298.15 K (kcal/mol): -1719.378425054
Atomization enthalpy at 298.15 K (kcal/mol): -1728.861341062
Atomization free energy at 298.15 K (kcal/mol): -1589.800954099