Molecule SMILES: CC12COC3C(OC1)C23
Rotational constants A, B, C (GHz): 2.4943, 1.99026, 1.59276
Dipole moment mu (Debye): 2.6178
Isotropic polarizability alpha (Bohr^3): 72.94
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): 0.0818
HOMO-LUMO gap (Hartree): 0.3038
Electronic spatial extent r2 (Bohr^2): 930.2617
Zero-point vibrational energy (Hartree): 0.161042
Internal energy at 0 K (Hartree): -423.010282
Internal energy at 298.15 K (Hartree): -423.003058
Enthalpy at 298.15 K (Hartree): -423.002114
Free energy at 298.15 K (Hartree): -423.0416
Heat capacity at 298.15 K (cal/mol K): 29.288
Atomization energy at 0 K (kcal/mol): -1851.7727839101
Atomization energy at 298.15 K (kcal/mol): -1864.126553593
Atomization enthalpy at 298.15 K (kcal/mol): -1874.795461611
Atomization free energy at 298.15 K (kcal/mol): -1721.914188923