Molecule SMILES: CC12OC34CCC(C13)C24
Rotational constants A, B, C (GHz): 3.91723, 1.60169, 1.35167
Dipole moment mu (Debye): 1.9199
Isotropic polarizability alpha (Bohr^3): 78.97
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): 0.0826
HOMO-LUMO gap (Hartree): 0.3068
Electronic spatial extent r2 (Bohr^2): 992.0902
Zero-point vibrational energy (Hartree): 0.159904
Internal energy at 0 K (Hartree): -385.795815
Internal energy at 298.15 K (Hartree): -385.788745
Enthalpy at 298.15 K (Hartree): -385.787801
Free energy at 298.15 K (Hartree): -385.826746
Heat capacity at 298.15 K (cal/mol K): 29.535
Atomization energy at 0 K (kcal/mol): -1853.8686639701
Atomization energy at 298.15 K (kcal/mol): -1866.319697548
Atomization enthalpy at 298.15 K (kcal/mol): -1876.988605566
Atomization free energy at 298.15 K (kcal/mol): -1724.023246672