Molecule SMILES: CC12CC(O)C(CO1)O2
Rotational constants A, B, C (GHz): 2.97173, 1.5579, 1.38542
Dipole moment mu (Debye): 2.1567
Isotropic polarizability alpha (Bohr^3): 69.77
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0671
HOMO-LUMO gap (Hartree): 0.3142
Electronic spatial extent r2 (Bohr^2): 1008.3012
Zero-point vibrational energy (Hartree): 0.160061
Internal energy at 0 K (Hartree): -460.176088
Internal energy at 298.15 K (Hartree): -460.168144
Enthalpy at 298.15 K (Hartree): -460.167199
Free energy at 298.15 K (Hartree): -460.208111
Heat capacity at 298.15 K (cal/mol K): 31.577
Atomization energy at 0 K (kcal/mol): -1819.1416884011
Atomization energy at 298.15 K (kcal/mol): -1831.043024095
Atomization enthalpy at 298.15 K (kcal/mol): -1841.711304604
Atomization free energy at 298.15 K (kcal/mol): -1689.469463587