Molecule SMILES: OC12C3CCC11OC2C31
Rotational constants A, B, C (GHz): 2.59473, 2.07243, 1.77127
Dipole moment mu (Debye): 2.9672
Isotropic polarizability alpha (Bohr^3): 70.89
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.2977
Electronic spatial extent r2 (Bohr^2): 856.875
Zero-point vibrational energy (Hartree): 0.136668
Internal energy at 0 K (Hartree): -421.716279
Internal energy at 298.15 K (Hartree): -421.709529
Enthalpy at 298.15 K (Hartree): -421.708585
Free energy at 298.15 K (Hartree): -421.746936
Heat capacity at 298.15 K (cal/mol K): 28.087
Atomization energy at 0 K (kcal/mol): -1667.6258752971
Atomization energy at 298.15 K (kcal/mol): -1678.499978758
Atomization enthalpy at 298.15 K (kcal/mol): -1687.9828947661
Atomization free energy at 298.15 K (kcal/mol): -1550.7234586331