Molecule SMILES: CC1=CC2CC2C1O
Rotational constants A, B, C (GHz): 3.18585, 2.11483, 1.47287
Dipole moment mu (Debye): 1.4232
Isotropic polarizability alpha (Bohr^3): 73
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.2419
Electronic spatial extent r2 (Bohr^2): 892.0622
Zero-point vibrational energy (Hartree): 0.15436
Internal energy at 0 K (Hartree): -347.803744
Internal energy at 298.15 K (Hartree): -347.796154
Enthalpy at 298.15 K (Hartree): -347.79521
Free energy at 298.15 K (Hartree): -347.835157
Heat capacity at 298.15 K (cal/mol K): 29.619
Atomization energy at 0 K (kcal/mol): -1762.692233779
Atomization energy at 298.15 K (kcal/mol): -1773.9277824241
Atomization enthalpy at 298.15 K (kcal/mol): -1784.004321946
Atomization free energy at 298.15 K (kcal/mol): -1642.276394224