Molecule SMILES: CC1OCCC11CO1
Rotational constants A, B, C (GHz): 3.0407, 2.06261, 1.51574
Dipole moment mu (Debye): 2.2729
Isotropic polarizability alpha (Bohr^3): 66.66
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.3221
Electronic spatial extent r2 (Bohr^2): 887.8053
Zero-point vibrational energy (Hartree): 0.153815
Internal energy at 0 K (Hartree): -384.925377
Internal energy at 298.15 K (Hartree): -384.917723
Enthalpy at 298.15 K (Hartree): -384.916778
Free energy at 298.15 K (Hartree): -384.958083
Heat capacity at 298.15 K (cal/mol K): 28.779
Atomization energy at 0 K (kcal/mol): -1702.3421832131
Atomization energy at 298.15 K (kcal/mol): -1713.536943773
Atomization enthalpy at 298.15 K (kcal/mol): -1723.612855786
Atomization free energy at 298.15 K (kcal/mol): -1582.481689123