Molecule SMILES: OCC1OC11CC=CC1
Rotational constants A, B, C (GHz): 4.50498, 0.9548, 0.87212
Dipole moment mu (Debye): 2.0925
Isotropic polarizability alpha (Bohr^3): 76.57
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 1349.0048
Zero-point vibrational energy (Hartree): 0.158906
Internal energy at 0 K (Hartree): -423.014243
Internal energy at 298.15 K (Hartree): -423.005676
Enthalpy at 298.15 K (Hartree): -423.004732
Free energy at 298.15 K (Hartree): -423.048119
Heat capacity at 298.15 K (cal/mol K): 32.262
Atomization energy at 0 K (kcal/mol): -1854.2583470591
Atomization energy at 298.15 K (kcal/mol): -1865.769372155
Atomization enthalpy at 298.15 K (kcal/mol): -1876.438280173
Atomization free energy at 298.15 K (kcal/mol): -1726.004920094