Molecule SMILES: CC1CCC2C3OC3C12
Rotational constants A, B, C (GHz): 2.47353, 1.82612, 1.39741
Dipole moment mu (Debye): 1.7038
Isotropic polarizability alpha (Bohr^3): 80.26
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3212
Electronic spatial extent r2 (Bohr^2): 1023.1906
Zero-point vibrational energy (Hartree): 0.184473
Internal energy at 0 K (Hartree): -387.067191
Internal energy at 298.15 K (Hartree): -387.059511
Enthalpy at 298.15 K (Hartree): -387.058567
Free energy at 298.15 K (Hartree): -387.099083
Heat capacity at 298.15 K (cal/mol K): 31.176
Atomization energy at 0 K (kcal/mol): -2023.81692644
Atomization energy at 298.15 K (kcal/mol): -2037.6622850161
Atomization enthalpy at 298.15 K (kcal/mol): -2049.517185044
Atomization free energy at 298.15 K (kcal/mol): -1881.2035835191