Molecule SMILES: CC12CC1(CC=O)OC2
Rotational constants A, B, C (GHz): 3.26854, 1.02467, 0.9091
Dipole moment mu (Debye): 3.3779
Isotropic polarizability alpha (Bohr^3): 76.97
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.2118
Electronic spatial extent r2 (Bohr^2): 1332.6972
Zero-point vibrational energy (Hartree): 0.156553
Internal energy at 0 K (Hartree): -422.996826
Internal energy at 298.15 K (Hartree): -422.987579
Enthalpy at 298.15 K (Hartree): -422.986635
Free energy at 298.15 K (Hartree): -423.031849
Heat capacity at 298.15 K (cal/mol K): 33.447
Atomization energy at 0 K (kcal/mol): -1843.3290228061
Atomization energy at 298.15 K (kcal/mol): -1854.4133417821
Atomization enthalpy at 298.15 K (kcal/mol): -1865.0822498
Atomization free energy at 298.15 K (kcal/mol): -1715.7953486641