Molecule SMILES: CC12CC3C(O)C1C3O2
Rotational constants A, B, C (GHz): 3.39518, 1.40859, 1.3824
Dipole moment mu (Debye): 2.1374
Isotropic polarizability alpha (Bohr^3): 74.19
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.3087
Electronic spatial extent r2 (Bohr^2): 1023.6145
Zero-point vibrational energy (Hartree): 0.159883
Internal energy at 0 K (Hartree): -422.986002
Internal energy at 298.15 K (Hartree): -422.978499
Enthalpy at 298.15 K (Hartree): -422.977554
Free energy at 298.15 K (Hartree): -423.017409
Heat capacity at 298.15 K (cal/mol K): 30.829
Atomization energy at 0 K (kcal/mol): -1836.5368653901
Atomization energy at 298.15 K (kcal/mol): -1848.7155600621
Atomization enthalpy at 298.15 K (kcal/mol): -1859.383840571
Atomization free energy at 298.15 K (kcal/mol): -1706.734118704