Molecule SMILES: CC12OC3C1CCC23
Rotational constants A, B, C (GHz): 3.35938, 2.25979, 1.947
Dipole moment mu (Debye): 1.9992
Isotropic polarizability alpha (Bohr^3): 70.64
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): 0.0812
HOMO-LUMO gap (Hartree): 0.3031
Electronic spatial extent r2 (Bohr^2): 789.8469
Zero-point vibrational energy (Hartree): 0.154909
Internal energy at 0 K (Hartree): -347.76041
Internal energy at 298.15 K (Hartree): -347.753727
Enthalpy at 298.15 K (Hartree): -347.752783
Free energy at 298.15 K (Hartree): -347.790854
Heat capacity at 298.15 K (cal/mol K): 26.987
Atomization energy at 0 K (kcal/mol): -1735.499758773
Atomization energy at 298.15 K (kcal/mol): -1747.304458081
Atomization enthalpy at 298.15 K (kcal/mol): -1757.380997603
Atomization free energy at 298.15 K (kcal/mol): -1614.475862997