Molecule SMILES: OC1C2CC3OC3CC12
Rotational constants A, B, C (GHz): 2.42768, 1.70539, 1.64145
Dipole moment mu (Debye): 3.4083
Isotropic polarizability alpha (Bohr^3): 73.36
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.2918
Electronic spatial extent r2 (Bohr^2): 957.0742
Zero-point vibrational energy (Hartree): 0.16195
Internal energy at 0 K (Hartree): -423.005325
Internal energy at 298.15 K (Hartree): -422.998071
Enthalpy at 298.15 K (Hartree): -422.997126
Free energy at 298.15 K (Hartree): -423.03679
Heat capacity at 298.15 K (cal/mol K): 29.578
Atomization energy at 0 K (kcal/mol): -1848.6622217971
Atomization energy at 298.15 K (kcal/mol): -1860.99716621
Atomization enthalpy at 298.15 K (kcal/mol): -1871.665446719
Atomization free energy at 298.15 K (kcal/mol): -1718.8958706331