Molecule SMILES: CC12CC3C1CCC3O2
Rotational constants A, B, C (GHz): 2.8176, 1.76682, 1.61035
Dipole moment mu (Debye): 1.3846
Isotropic polarizability alpha (Bohr^3): 81.1
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0887
HOMO-LUMO gap (Hartree): 0.3185
Electronic spatial extent r2 (Bohr^2): 969.4947
Zero-point vibrational energy (Hartree): 0.185324
Internal energy at 0 K (Hartree): -387.096665
Internal energy at 298.15 K (Hartree): -387.089493
Enthalpy at 298.15 K (Hartree): -387.088549
Free energy at 298.15 K (Hartree): -387.127674
Heat capacity at 298.15 K (cal/mol K): 30.401
Atomization energy at 0 K (kcal/mol): -2042.312126706
Atomization energy at 298.15 K (kcal/mol): -2056.4762598541
Atomization enthalpy at 298.15 K (kcal/mol): -2068.331159882
Atomization free energy at 298.15 K (kcal/mol): -1899.1446933381