Molecule SMILES: CC12CC3(C1)COCC23
Rotational constants A, B, C (GHz): 3.36074, 1.44181, 1.23773
Dipole moment mu (Debye): 1.814
Isotropic polarizability alpha (Bohr^3): 83.01
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0921
HOMO-LUMO gap (Hartree): 0.332
Electronic spatial extent r2 (Bohr^2): 1090.4344
Zero-point vibrational energy (Hartree): 0.184288
Internal energy at 0 K (Hartree): -387.026341
Internal energy at 298.15 K (Hartree): -387.018601
Enthalpy at 298.15 K (Hartree): -387.017657
Free energy at 298.15 K (Hartree): -387.058248
Heat capacity at 298.15 K (cal/mol K): 31.431
Atomization energy at 0 K (kcal/mol): -1998.1831837901
Atomization energy at 298.15 K (kcal/mol): -2011.9908918261
Atomization enthalpy at 298.15 K (kcal/mol): -2023.845791854
Atomization free energy at 298.15 K (kcal/mol): -1855.5792535041