Molecule SMILES: CC1=CC=CCOCC1
Rotational constants A, B, C (GHz): 2.45917, 1.4492, 1.04729
Dipole moment mu (Debye): 1.4715
Isotropic polarizability alpha (Bohr^3): 88.83
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.1996
Electronic spatial extent r2 (Bohr^2): 1215.4201
Zero-point vibrational energy (Hartree): 0.183884
Internal energy at 0 K (Hartree): -387.091278
Internal energy at 298.15 K (Hartree): -387.082699
Enthalpy at 298.15 K (Hartree): -387.081755
Free energy at 298.15 K (Hartree): -387.124122
Heat capacity at 298.15 K (cal/mol K): 33.543
Atomization energy at 0 K (kcal/mol): -2038.9317357231
Atomization energy at 298.15 K (kcal/mol): -2052.2129637081
Atomization enthalpy at 298.15 K (kcal/mol): -2064.067863736
Atomization free energy at 298.15 K (kcal/mol): -1896.9157813701