Molecule SMILES: O=CCC1CC=CCO1
Rotational constants A, B, C (GHz): 4.0878, 0.9099, 0.783
Dipole moment mu (Debye): 3.3664
Isotropic polarizability alpha (Bohr^3): 77.98
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1435.1024
Zero-point vibrational energy (Hartree): 0.15865
Internal energy at 0 K (Hartree): -423.041799
Internal energy at 298.15 K (Hartree): -423.033079
Enthalpy at 298.15 K (Hartree): -423.032134
Free energy at 298.15 K (Hartree): -423.07618
Heat capacity at 298.15 K (cal/mol K): 31.842
Atomization energy at 0 K (kcal/mol): -1871.5499850631
Atomization energy at 298.15 K (kcal/mol): -1882.9650012821
Atomization enthalpy at 298.15 K (kcal/mol): -1893.633281791
Atomization free energy at 298.15 K (kcal/mol): -1743.6134501431