Molecule SMILES: CC1CC2CC3C2OC13
Rotational constants A, B, C (GHz): 2.58257, 1.81611, 1.62072
Dipole moment mu (Debye): 1.5239
Isotropic polarizability alpha (Bohr^3): 79.8
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.3079
Electronic spatial extent r2 (Bohr^2): 967.7578
Zero-point vibrational energy (Hartree): 0.185725
Internal energy at 0 K (Hartree): -387.066975
Internal energy at 298.15 K (Hartree): -387.059839
Enthalpy at 298.15 K (Hartree): -387.058895
Free energy at 298.15 K (Hartree): -387.098038
Heat capacity at 298.15 K (cal/mol K): 30.065
Atomization energy at 0 K (kcal/mol): -2023.6813844961
Atomization energy at 298.15 K (kcal/mol): -2037.8681079681
Atomization enthalpy at 298.15 K (kcal/mol): -2049.723007996
Atomization free energy at 298.15 K (kcal/mol): -1880.547836614