Molecule SMILES: CC1CCC23CC12OC3
Rotational constants A, B, C (GHz): 2.59798, 1.69242, 1.33477
Dipole moment mu (Debye): 1.7556
Isotropic polarizability alpha (Bohr^3): 80.85
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): 0.0674
HOMO-LUMO gap (Hartree): 0.2894
Electronic spatial extent r2 (Bohr^2): 1057.1613
Zero-point vibrational energy (Hartree): 0.183993
Internal energy at 0 K (Hartree): -387.051753
Internal energy at 298.15 K (Hartree): -387.043914
Enthalpy at 298.15 K (Hartree): -387.04297
Free energy at 298.15 K (Hartree): -387.083551
Heat capacity at 298.15 K (cal/mol K): 32.019
Atomization energy at 0 K (kcal/mol): -2014.1294424981
Atomization energy at 298.15 K (kcal/mol): -2027.8750271431
Atomization enthalpy at 298.15 K (kcal/mol): -2039.729927171
Atomization free energy at 298.15 K (kcal/mol): -1871.4571137311