Molecule SMILES: CC12OC3CC(C1O)C23
Rotational constants A, B, C (GHz): 2.43508, 1.98523, 1.54941
Dipole moment mu (Debye): 2.1662
Isotropic polarizability alpha (Bohr^3): 73.85
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.3103
Electronic spatial extent r2 (Bohr^2): 945.6305
Zero-point vibrational energy (Hartree): 0.160006
Internal energy at 0 K (Hartree): -422.986501
Internal energy at 298.15 K (Hartree): -422.979017
Enthalpy at 298.15 K (Hartree): -422.978073
Free energy at 298.15 K (Hartree): -423.017924
Heat capacity at 298.15 K (cal/mol K): 30.595
Atomization energy at 0 K (kcal/mol): -1836.849992381
Atomization energy at 298.15 K (kcal/mol): -1849.040609724
Atomization enthalpy at 298.15 K (kcal/mol): -1859.709517742
Atomization free energy at 298.15 K (kcal/mol): -1707.0572858391