Molecule SMILES: CC1C2C=CC11COC21
Rotational constants A, B, C (GHz): 2.74245, 1.7849, 1.54418
Dipole moment mu (Debye): 1.648
Isotropic polarizability alpha (Bohr^3): 79.27
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): -0.0003
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 955.2647
Zero-point vibrational energy (Hartree): 0.160298
Internal energy at 0 K (Hartree): -385.795305
Internal energy at 298.15 K (Hartree): -385.788213
Enthalpy at 298.15 K (Hartree): -385.787269
Free energy at 298.15 K (Hartree): -385.82621
Heat capacity at 298.15 K (cal/mol K): 29.791
Atomization energy at 0 K (kcal/mol): -1853.54863438
Atomization energy at 298.15 K (kcal/mol): -1865.9858627601
Atomization enthalpy at 298.15 K (kcal/mol): -1876.654770778
Atomization free energy at 298.15 K (kcal/mol): -1723.6869018481