Molecule SMILES: CC12CC(O)C3C1OC23
Rotational constants A, B, C (GHz): 2.96496, 1.59554, 1.25614
Dipole moment mu (Debye): 2.9532
Isotropic polarizability alpha (Bohr^3): 74.5
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0689
HOMO-LUMO gap (Hartree): 0.2984
Electronic spatial extent r2 (Bohr^2): 1036.7598
Zero-point vibrational energy (Hartree): 0.159422
Internal energy at 0 K (Hartree): -422.969437
Internal energy at 298.15 K (Hartree): -422.961735
Enthalpy at 298.15 K (Hartree): -422.960791
Free energy at 298.15 K (Hartree): -423.001228
Heat capacity at 298.15 K (cal/mol K): 31.156
Atomization energy at 0 K (kcal/mol): -1826.1421788051
Atomization energy at 298.15 K (kcal/mol): -1838.195999186
Atomization enthalpy at 298.15 K (kcal/mol): -1848.864907204
Atomization free energy at 298.15 K (kcal/mol): -1696.5803955751