Molecule SMILES: C1CC2=CC=CCOC12
Rotational constants A, B, C (GHz): 2.9668, 1.59456, 1.0903
Dipole moment mu (Debye): 0.79
Isotropic polarizability alpha (Bohr^3): 86.86
HOMO energy (Hartree): -0.211
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.1861
Electronic spatial extent r2 (Bohr^2): 1114.0097
Zero-point vibrational energy (Hartree): 0.161205
Internal energy at 0 K (Hartree): -385.881236
Internal energy at 298.15 K (Hartree): -385.873753
Enthalpy at 298.15 K (Hartree): -385.872809
Free energy at 298.15 K (Hartree): -385.913131
Heat capacity at 298.15 K (cal/mol K): 29.826
Atomization energy at 0 K (kcal/mol): -1907.4711102591
Atomization energy at 298.15 K (kcal/mol): -1919.6629826201
Atomization enthalpy at 298.15 K (kcal/mol): -1930.331890638
Atomization free energy at 298.15 K (kcal/mol): -1778.2306116371