Molecule SMILES: CC12CC(CC3OC13)O2
Rotational constants A, B, C (GHz): 2.63551, 1.93755, 1.45994
Dipole moment mu (Debye): 0.3607
Isotropic polarizability alpha (Bohr^3): 73.39
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.3132
Electronic spatial extent r2 (Bohr^2): 956.2993
Zero-point vibrational energy (Hartree): 0.160467
Internal energy at 0 K (Hartree): -423.004738
Internal energy at 298.15 K (Hartree): -422.99751
Enthalpy at 298.15 K (Hartree): -422.996565
Free energy at 298.15 K (Hartree): -423.035821
Heat capacity at 298.15 K (cal/mol K): 29.947
Atomization energy at 0 K (kcal/mol): -1848.293874014
Atomization energy at 298.15 K (kcal/mol): -1860.6451336611
Atomization enthalpy at 298.15 K (kcal/mol): -1871.31341417
Atomization free energy at 298.15 K (kcal/mol): -1718.2878144121