Molecule SMILES: CC12CC3OC1C3(C)O2
Rotational constants A, B, C (GHz): 2.7495, 1.77657, 1.4512
Dipole moment mu (Debye): 0.281
Isotropic polarizability alpha (Bohr^3): 74.57
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.3163
Electronic spatial extent r2 (Bohr^2): 986.6876
Zero-point vibrational energy (Hartree): 0.15866
Internal energy at 0 K (Hartree): -422.992655
Internal energy at 298.15 K (Hartree): -422.984916
Enthalpy at 298.15 K (Hartree): -422.983972
Free energy at 298.15 K (Hartree): -423.024267
Heat capacity at 298.15 K (cal/mol K): 31.298
Atomization energy at 0 K (kcal/mol): -1840.7116827671
Atomization energy at 298.15 K (kcal/mol): -1852.742285315
Atomization enthalpy at 298.15 K (kcal/mol): -1863.411193333
Atomization free energy at 298.15 K (kcal/mol): -1711.037575426