Molecule SMILES: CC1=CCOCC=CC1
Rotational constants A, B, C (GHz): 2.37006, 1.47369, 1.0921
Dipole moment mu (Debye): 2.0171
Isotropic polarizability alpha (Bohr^3): 85.9
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0043
HOMO-LUMO gap (Hartree): 0.2388
Electronic spatial extent r2 (Bohr^2): 1197.5149
Zero-point vibrational energy (Hartree): 0.183655
Internal energy at 0 K (Hartree): -387.082374
Internal energy at 298.15 K (Hartree): -387.073658
Enthalpy at 298.15 K (Hartree): -387.072714
Free energy at 298.15 K (Hartree): -387.115869
Heat capacity at 298.15 K (cal/mol K): 33.684
Atomization energy at 0 K (kcal/mol): -2033.3443955871
Atomization energy at 298.15 K (kcal/mol): -2046.5396548391
Atomization enthalpy at 298.15 K (kcal/mol): -2058.394554867
Atomization free energy at 298.15 K (kcal/mol): -1891.736949593