Molecule SMILES: CC1C2OC3CCC3C12
Rotational constants A, B, C (GHz): 2.58659, 1.661, 1.4993
Dipole moment mu (Debye): 1.3457
Isotropic polarizability alpha (Bohr^3): 80.75
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0753
HOMO-LUMO gap (Hartree): 0.3058
Electronic spatial extent r2 (Bohr^2): 1017.7124
Zero-point vibrational energy (Hartree): 0.184354
Internal energy at 0 K (Hartree): -387.06329
Internal energy at 298.15 K (Hartree): -387.055526
Enthalpy at 298.15 K (Hartree): -387.054581
Free energy at 298.15 K (Hartree): -387.095325
Heat capacity at 298.15 K (cal/mol K): 31.335
Atomization energy at 0 K (kcal/mol): -2021.369013831
Atomization energy at 298.15 K (kcal/mol): -2035.161661651
Atomization enthalpy at 298.15 K (kcal/mol): -2047.01593417
Atomization free energy at 298.15 K (kcal/mol): -1878.845404697