Molecule SMILES: C1C2CCC3(CCO3)C12
Rotational constants A, B, C (GHz): 3.29506, 1.37921, 1.23615
Dipole moment mu (Debye): 1.6866
Isotropic polarizability alpha (Bohr^3): 81.41
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3117
Electronic spatial extent r2 (Bohr^2): 1107.265
Zero-point vibrational energy (Hartree): 0.184867
Internal energy at 0 K (Hartree): -387.077548
Internal energy at 298.15 K (Hartree): -387.069843
Enthalpy at 298.15 K (Hartree): -387.068899
Free energy at 298.15 K (Hartree): -387.109924
Heat capacity at 298.15 K (cal/mol K): 30.913
Atomization energy at 0 K (kcal/mol): -2030.316037153
Atomization energy at 298.15 K (kcal/mol): -2044.1457080041
Atomization enthalpy at 298.15 K (kcal/mol): -2056.000608032
Atomization free energy at 298.15 K (kcal/mol): -1888.0064085881