Molecule SMILES: CC1C=CC2=CCOC12
Rotational constants A, B, C (GHz): 2.79965, 1.72698, 1.24805
Dipole moment mu (Debye): 1.3175
Isotropic polarizability alpha (Bohr^3): 84.94
HOMO energy (Hartree): -0.2144
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.1941
Electronic spatial extent r2 (Bohr^2): 1039.1018
Zero-point vibrational energy (Hartree): 0.161159
Internal energy at 0 K (Hartree): -385.901528
Internal energy at 298.15 K (Hartree): -385.893928
Enthalpy at 298.15 K (Hartree): -385.892984
Free energy at 298.15 K (Hartree): -385.933436
Heat capacity at 298.15 K (cal/mol K): 29.986
Atomization energy at 0 K (kcal/mol): -1920.204522887
Atomization energy at 298.15 K (kcal/mol): -1932.3229766951
Atomization enthalpy at 298.15 K (kcal/mol): -1942.991884713
Atomization free energy at 298.15 K (kcal/mol): -1790.972181882