Molecule SMILES: CC12COC3C4C(C14)C23
Rotational constants A, B, C (GHz): 2.59491, 2.2908, 1.58954
Dipole moment mu (Debye): 1.6769
Isotropic polarizability alpha (Bohr^3): 76.6
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.09
HOMO-LUMO gap (Hartree): 0.3242
Electronic spatial extent r2 (Bohr^2): 896.0739
Zero-point vibrational energy (Hartree): 0.161358
Internal energy at 0 K (Hartree): -385.84794
Internal energy at 298.15 K (Hartree): -385.841217
Enthalpy at 298.15 K (Hartree): -385.840273
Free energy at 298.15 K (Hartree): -385.878529
Heat capacity at 298.15 K (cal/mol K): 28.48
Atomization energy at 0 K (kcal/mol): -1886.577570595
Atomization energy at 298.15 K (kcal/mol): -1899.246349796
Atomization enthalpy at 298.15 K (kcal/mol): -1909.915257814
Atomization free energy at 298.15 K (kcal/mol): -1756.517545219