Molecule SMILES: CC1OC23CC(O)(C2)C13
Rotational constants A, B, C (GHz): 3.1123, 1.41424, 1.21345
Dipole moment mu (Debye): 1.3669
Isotropic polarizability alpha (Bohr^3): 76.65
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0584
HOMO-LUMO gap (Hartree): 0.2964
Electronic spatial extent r2 (Bohr^2): 1085.004
Zero-point vibrational energy (Hartree): 0.158026
Internal energy at 0 K (Hartree): -422.887907
Internal energy at 298.15 K (Hartree): -422.879817
Enthalpy at 298.15 K (Hartree): -422.878873
Free energy at 298.15 K (Hartree): -422.919933
Heat capacity at 298.15 K (cal/mol K): 32.606
Atomization energy at 0 K (kcal/mol): -1774.9813700351
Atomization energy at 298.15 K (kcal/mol): -1786.791716924
Atomization enthalpy at 298.15 K (kcal/mol): -1797.460624942
Atomization free energy at 298.15 K (kcal/mol): -1645.5670514201