Molecule SMILES: CC1=CC2CC1COC2
Rotational constants A, B, C (GHz): 2.57408, 1.64724, 1.48061
Dipole moment mu (Debye): 1.1352
Isotropic polarizability alpha (Bohr^3): 82.96
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2477
Electronic spatial extent r2 (Bohr^2): 1030.8607
Zero-point vibrational energy (Hartree): 0.185578
Internal energy at 0 K (Hartree): -387.10724
Internal energy at 298.15 K (Hartree): -387.099636
Enthalpy at 298.15 K (Hartree): -387.098692
Free energy at 298.15 K (Hartree): -387.138857
Heat capacity at 298.15 K (cal/mol K): 31.047
Atomization energy at 0 K (kcal/mol): -2048.9480343811
Atomization energy at 298.15 K (kcal/mol): -2062.8410836411
Atomization enthalpy at 298.15 K (kcal/mol): -2074.695983669
Atomization free energy at 298.15 K (kcal/mol): -1906.162126485