Molecule SMILES: OC1C2CCC3OC2C13
Rotational constants A, B, C (GHz): 2.73481, 1.81573, 1.6234
Dipole moment mu (Debye): 0.643
Isotropic polarizability alpha (Bohr^3): 72.27
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0563
HOMO-LUMO gap (Hartree): 0.294
Electronic spatial extent r2 (Bohr^2): 916.1742
Zero-point vibrational energy (Hartree): 0.162202
Internal energy at 0 K (Hartree): -422.994742
Internal energy at 298.15 K (Hartree): -422.987779
Enthalpy at 298.15 K (Hartree): -422.986835
Free energy at 298.15 K (Hartree): -423.025704
Heat capacity at 298.15 K (cal/mol K): 28.946
Atomization energy at 0 K (kcal/mol): -1842.02129405
Atomization energy at 298.15 K (kcal/mol): -1854.5388435821
Atomization enthalpy at 298.15 K (kcal/mol): -1865.2077516
Atomization free energy at 298.15 K (kcal/mol): -1711.9393058591