Molecule SMILES: CC12CC1C(O)C(O)C2
Rotational constants A, B, C (GHz): 2.78321, 1.40217, 1.17517
Dipole moment mu (Debye): 1.6953
Isotropic polarizability alpha (Bohr^3): 77.51
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.0705
HOMO-LUMO gap (Hartree): 0.3239
Electronic spatial extent r2 (Bohr^2): 1139.1051
Zero-point vibrational energy (Hartree): 0.183239
Internal energy at 0 K (Hartree): -424.230621
Internal energy at 298.15 K (Hartree): -424.221867
Enthalpy at 298.15 K (Hartree): -424.220923
Free energy at 298.15 K (Hartree): -424.263341
Heat capacity at 298.15 K (cal/mol K): 34.885
Atomization energy at 0 K (kcal/mol): -1989.6948695471
Atomization energy at 298.15 K (kcal/mol): -2002.865655948
Atomization enthalpy at 298.15 K (kcal/mol): -2014.7205559761
Atomization free energy at 298.15 K (kcal/mol): -1847.3450804061