Molecule SMILES: CC12COC1C1C(O)C21
Rotational constants A, B, C (GHz): 2.7137, 1.71948, 1.43209
Dipole moment mu (Debye): 2.7686
Isotropic polarizability alpha (Bohr^3): 73.78
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0493
HOMO-LUMO gap (Hartree): 0.2878
Electronic spatial extent r2 (Bohr^2): 986.1781
Zero-point vibrational energy (Hartree): 0.15979
Internal energy at 0 K (Hartree): -422.960018
Internal energy at 298.15 K (Hartree): -422.952417
Enthalpy at 298.15 K (Hartree): -422.951472
Free energy at 298.15 K (Hartree): -422.991527
Heat capacity at 298.15 K (cal/mol K): 31.082
Atomization energy at 0 K (kcal/mol): -1820.2316715341
Atomization energy at 298.15 K (kcal/mol): -1832.3488703241
Atomization enthalpy at 298.15 K (kcal/mol): -1843.017150833
Atomization free energy at 298.15 K (kcal/mol): -1690.492930766