Molecule SMILES: COC1C2CCC12
Rotational constants A, B, C (GHz): 5.19751, 2.10665, 2.01691
Dipole moment mu (Debye): 1.0961
Isotropic polarizability alpha (Bohr^3): 63.97
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0879
HOMO-LUMO gap (Hartree): 0.3264
Electronic spatial extent r2 (Bohr^2): 733.924
Zero-point vibrational energy (Hartree): 0.14887
Internal energy at 0 K (Hartree): -309.673895
Internal energy at 298.15 K (Hartree): -309.667043
Enthalpy at 298.15 K (Hartree): -309.666099
Free energy at 298.15 K (Hartree): -309.70461
Heat capacity at 298.15 K (cal/mol K): 25.538
Atomization energy at 0 K (kcal/mol): -1585.058868586
Atomization energy at 298.15 K (kcal/mol): -1595.86833862
Atomization enthalpy at 298.15 K (kcal/mol): -1605.352509646
Atomization free energy at 298.15 K (kcal/mol): -1473.332146154