Molecule SMILES: CC12CC3C(CC13O)O2
Rotational constants A, B, C (GHz): 2.22658, 2.09726, 1.68592
Dipole moment mu (Debye): 2.1292
Isotropic polarizability alpha (Bohr^3): 74.6
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.3068
Electronic spatial extent r2 (Bohr^2): 924.8713
Zero-point vibrational energy (Hartree): 0.159415
Internal energy at 0 K (Hartree): -422.991401
Internal energy at 298.15 K (Hartree): -422.983821
Enthalpy at 298.15 K (Hartree): -422.982877
Free energy at 298.15 K (Hartree): -423.022716
Heat capacity at 298.15 K (cal/mol K): 31.373
Atomization energy at 0 K (kcal/mol): -1839.9247864811
Atomization energy at 298.15 K (kcal/mol): -1852.0551629601
Atomization enthalpy at 298.15 K (kcal/mol): -1862.724070978
Atomization free energy at 298.15 K (kcal/mol): -1710.0643089671