Molecule SMILES: CC12CC3OC(CO1)C23
Rotational constants A, B, C (GHz): 2.74711, 1.96303, 1.47973
Dipole moment mu (Debye): 1.9397
Isotropic polarizability alpha (Bohr^3): 73.93
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.3158
Electronic spatial extent r2 (Bohr^2): 942.4029
Zero-point vibrational energy (Hartree): 0.160229
Internal energy at 0 K (Hartree): -423.005114
Internal energy at 298.15 K (Hartree): -422.997846
Enthalpy at 298.15 K (Hartree): -422.996902
Free energy at 298.15 K (Hartree): -423.036563
Heat capacity at 298.15 K (cal/mol K): 29.431
Atomization energy at 0 K (kcal/mol): -1848.5298173981
Atomization energy at 298.15 K (kcal/mol): -1860.855976685
Atomization enthalpy at 298.15 K (kcal/mol): -1871.524884703
Atomization free energy at 298.15 K (kcal/mol): -1718.75342609