Molecule SMILES: CC1C2OCC3CC2C13
Rotational constants A, B, C (GHz): 2.75643, 1.77893, 1.59075
Dipole moment mu (Debye): 1.3916
Isotropic polarizability alpha (Bohr^3): 80.95
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0803
HOMO-LUMO gap (Hartree): 0.3143
Electronic spatial extent r2 (Bohr^2): 971.2142
Zero-point vibrational energy (Hartree): 0.185454
Internal energy at 0 K (Hartree): -387.061185
Internal energy at 298.15 K (Hartree): -387.053874
Enthalpy at 298.15 K (Hartree): -387.05293
Free energy at 298.15 K (Hartree): -387.092659
Heat capacity at 298.15 K (cal/mol K): 30.166
Atomization energy at 0 K (kcal/mol): -2020.0481073861
Atomization energy at 298.15 K (kcal/mol): -2034.125016783
Atomization enthalpy at 298.15 K (kcal/mol): -2045.979916811
Atomization free energy at 298.15 K (kcal/mol): -1877.172465703