Molecule SMILES: OC1CC2=CCC3C1C23
Rotational constants A, B, C (GHz): 2.65739, 1.80569, 1.78316
Dipole moment mu (Debye): 1.2685
Isotropic polarizability alpha (Bohr^3): 80.73
HOMO energy (Hartree): -0.2176
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 908.424
Zero-point vibrational energy (Hartree): 0.161851
Internal energy at 0 K (Hartree): -385.848889
Internal energy at 298.15 K (Hartree): -385.841966
Enthalpy at 298.15 K (Hartree): -385.841022
Free energy at 298.15 K (Hartree): -385.879736
Heat capacity at 298.15 K (cal/mol K): 29.229
Atomization energy at 0 K (kcal/mol): -1887.173076636
Atomization energy at 298.15 K (kcal/mol): -1899.7163540371
Atomization enthalpy at 298.15 K (kcal/mol): -1910.385262055
Atomization free energy at 298.15 K (kcal/mol): -1757.2749485821