Molecule SMILES: OC12CC(C1)OCC2
Rotational constants A, B, C (GHz): 3.53348, 2.11239, 1.71484
Dipole moment mu (Debye): 1.2833
Isotropic polarizability alpha (Bohr^3): 66.73
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.3141
Electronic spatial extent r2 (Bohr^2): 811.7608
Zero-point vibrational energy (Hartree): 0.155594
Internal energy at 0 K (Hartree): -384.926828
Internal energy at 298.15 K (Hartree): -384.920025
Enthalpy at 298.15 K (Hartree): -384.919081
Free energy at 298.15 K (Hartree): -384.957219
Heat capacity at 298.15 K (cal/mol K): 27.928
Atomization energy at 0 K (kcal/mol): -1703.2526987721
Atomization energy at 298.15 K (kcal/mol): -1714.981469491
Atomization enthalpy at 298.15 K (kcal/mol): -1725.058009013
Atomization free energy at 298.15 K (kcal/mol): -1581.9395213471