Molecule SMILES: CC1OC11CCC11CO1
Rotational constants A, B, C (GHz): 2.91472, 1.31472, 1.09976
Dipole moment mu (Debye): 3.267
Isotropic polarizability alpha (Bohr^3): 76.27
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0493
HOMO-LUMO gap (Hartree): 0.3042
Electronic spatial extent r2 (Bohr^2): 1176.1154
Zero-point vibrational energy (Hartree): 0.157043
Internal energy at 0 K (Hartree): -422.974937
Internal energy at 298.15 K (Hartree): -422.966177
Enthalpy at 298.15 K (Hartree): -422.965233
Free energy at 298.15 K (Hartree): -423.009164
Heat capacity at 298.15 K (cal/mol K): 32.736
Atomization energy at 0 K (kcal/mol): -1829.5934783051
Atomization energy at 298.15 K (kcal/mol): -1840.9833941641
Atomization enthalpy at 298.15 K (kcal/mol): -1851.652302182
Atomization free energy at 298.15 K (kcal/mol): -1701.560306999