Molecule SMILES: CC12CC3(O)C(CC13)O2
Rotational constants A, B, C (GHz): 2.9719, 1.69154, 1.44236
Dipole moment mu (Debye): 2.3229
Isotropic polarizability alpha (Bohr^3): 74.69
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.3094
Electronic spatial extent r2 (Bohr^2): 975.8451
Zero-point vibrational energy (Hartree): 0.159348
Internal energy at 0 K (Hartree): -422.990554
Internal energy at 298.15 K (Hartree): -422.98298
Enthalpy at 298.15 K (Hartree): -422.982036
Free energy at 298.15 K (Hartree): -423.021857
Heat capacity at 298.15 K (cal/mol K): 31.416
Atomization energy at 0 K (kcal/mol): -1839.393286358
Atomization energy at 298.15 K (kcal/mol): -1851.527427891
Atomization enthalpy at 298.15 K (kcal/mol): -1862.196335909
Atomization free energy at 298.15 K (kcal/mol): -1709.525278736