Molecule SMILES: COC1CC2=CCCC12
Rotational constants A, B, C (GHz): 3.17731, 1.23268, 1.08555
Dipole moment mu (Debye): 1.2083
Isotropic polarizability alpha (Bohr^3): 86.15
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.2453
Electronic spatial extent r2 (Bohr^2): 1223.7368
Zero-point vibrational energy (Hartree): 0.183176
Internal energy at 0 K (Hartree): -387.062861
Internal energy at 298.15 K (Hartree): -387.054385
Enthalpy at 298.15 K (Hartree): -387.05344
Free energy at 298.15 K (Hartree): -387.09605
Heat capacity at 298.15 K (cal/mol K): 32.57
Atomization energy at 0 K (kcal/mol): -2021.09981247
Atomization energy at 298.15 K (kcal/mol): -2034.4456738821
Atomization enthalpy at 298.15 K (kcal/mol): -2046.299946401
Atomization free energy at 298.15 K (kcal/mol): -1879.3003487221