Molecule SMILES: CC12COC1CCC2
Rotational constants A, B, C (GHz): 2.82536, 2.25574, 1.75723
Dipole moment mu (Debye): 1.7561
Isotropic polarizability alpha (Bohr^3): 73.54
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0801
HOMO-LUMO gap (Hartree): 0.3216
Electronic spatial extent r2 (Bohr^2): 864.4265
Zero-point vibrational energy (Hartree): 0.178737
Internal energy at 0 K (Hartree): -349.0122
Internal energy at 298.15 K (Hartree): -349.004833
Enthalpy at 298.15 K (Hartree): -349.003889
Free energy at 298.15 K (Hartree): -349.043399
Heat capacity at 298.15 K (cal/mol K): 29.214
Atomization energy at 0 K (kcal/mol): -1893.157629969
Atomization energy at 298.15 K (kcal/mol): -1906.3102186091
Atomization enthalpy at 298.15 K (kcal/mol): -1917.572750141
Atomization free energy at 298.15 K (kcal/mol): -1759.2365417161