Molecule SMILES: CC12COC3C4C3C1C24
Rotational constants A, B, C (GHz): 2.96208, 1.9518, 1.44388
Dipole moment mu (Debye): 1.5639
Isotropic polarizability alpha (Bohr^3): 77.35
HOMO energy (Hartree): -0.2106
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.2865
Electronic spatial extent r2 (Bohr^2): 944.4033
Zero-point vibrational energy (Hartree): 0.160677
Internal energy at 0 K (Hartree): -385.826691
Internal energy at 298.15 K (Hartree): -385.819543
Enthalpy at 298.15 K (Hartree): -385.818599
Free energy at 298.15 K (Hartree): -385.857972
Heat capacity at 298.15 K (cal/mol K): 29.405
Atomization energy at 0 K (kcal/mol): -1873.243631854
Atomization energy at 298.15 K (kcal/mol): -1885.64571973
Atomization enthalpy at 298.15 K (kcal/mol): -1896.314627748
Atomization free energy at 298.15 K (kcal/mol): -1743.617842706