Molecule SMILES: CC12CC3OC1COC23
Rotational constants A, B, C (GHz): 2.3763, 2.18468, 1.69151
Dipole moment mu (Debye): 2.0067
Isotropic polarizability alpha (Bohr^3): 73.45
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0856
HOMO-LUMO gap (Hartree): 0.3115
Electronic spatial extent r2 (Bohr^2): 901.8005
Zero-point vibrational energy (Hartree): 0.161389
Internal energy at 0 K (Hartree): -423.010694
Internal energy at 298.15 K (Hartree): -423.003748
Enthalpy at 298.15 K (Hartree): -423.002804
Free energy at 298.15 K (Hartree): -423.041594
Heat capacity at 298.15 K (cal/mol K): 28.797
Atomization energy at 0 K (kcal/mol): -1852.0313176181
Atomization energy at 298.15 K (kcal/mol): -1864.559534803
Atomization enthalpy at 298.15 K (kcal/mol): -1875.2284428211
Atomization free energy at 298.15 K (kcal/mol): -1721.910423869