Molecule SMILES: CC12CC3OCC1C23O
Rotational constants A, B, C (GHz): 2.45612, 1.70044, 1.46833
Dipole moment mu (Debye): 1.2486
Isotropic polarizability alpha (Bohr^3): 74.58
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0725
HOMO-LUMO gap (Hartree): 0.2974
Electronic spatial extent r2 (Bohr^2): 1001.5786
Zero-point vibrational energy (Hartree): 0.159605
Internal energy at 0 K (Hartree): -422.996708
Internal energy at 298.15 K (Hartree): -422.988736
Enthalpy at 298.15 K (Hartree): -422.987792
Free energy at 298.15 K (Hartree): -423.028602
Heat capacity at 298.15 K (cal/mol K): 31.722
Atomization energy at 0 K (kcal/mol): -1843.2549767441
Atomization energy at 298.15 K (kcal/mol): -1855.1393696951
Atomization enthalpy at 298.15 K (kcal/mol): -1865.8082777131
Atomization free energy at 298.15 K (kcal/mol): -1713.757826941