Molecule SMILES: CC12COC3C(O1)C23
Rotational constants A, B, C (GHz): 3.6179, 2.49703, 1.98474
Dipole moment mu (Debye): 2.2362
Isotropic polarizability alpha (Bohr^3): 62.75
HOMO energy (Hartree): -0.2153
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.2931
Electronic spatial extent r2 (Bohr^2): 729.0547
Zero-point vibrational energy (Hartree): 0.130908
Internal energy at 0 K (Hartree): -383.693962
Internal energy at 298.15 K (Hartree): -383.687627
Enthalpy at 298.15 K (Hartree): -383.686683
Free energy at 298.15 K (Hartree): -383.723994
Heat capacity at 298.15 K (cal/mol K): 25.533
Atomization energy at 0 K (kcal/mol): -1557.4698078921
Atomization energy at 298.15 K (kcal/mol): -1567.715147335
Atomization enthalpy at 298.15 K (kcal/mol): -1576.605694847
Atomization free energy at 298.15 K (kcal/mol): -1449.302316508