Molecule SMILES: CC1OC11CC2(O)CC12
Rotational constants A, B, C (GHz): 3.89348, 1.054, 1.034
Dipole moment mu (Debye): 2.9354
Isotropic polarizability alpha (Bohr^3): 76.36
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.3265
Electronic spatial extent r2 (Bohr^2): 1243.1243
Zero-point vibrational energy (Hartree): 0.157181
Internal energy at 0 K (Hartree): -422.975414
Internal energy at 298.15 K (Hartree): -422.966738
Enthalpy at 298.15 K (Hartree): -422.965794
Free energy at 298.15 K (Hartree): -423.008361
Heat capacity at 298.15 K (cal/mol K): 33.714
Atomization energy at 0 K (kcal/mol): -1829.8928000981
Atomization energy at 298.15 K (kcal/mol): -1841.3354267131
Atomization enthalpy at 298.15 K (kcal/mol): -1852.004334731
Atomization free energy at 298.15 K (kcal/mol): -1701.056417272