Molecule SMILES: C1C=CCC2C3OC3C12
Rotational constants A, B, C (GHz): 3.17806, 1.62093, 1.29952
Dipole moment mu (Debye): 1.679
Isotropic polarizability alpha (Bohr^3): 78.37
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2605
Electronic spatial extent r2 (Bohr^2): 1008.2115
Zero-point vibrational energy (Hartree): 0.161731
Internal energy at 0 K (Hartree): -385.861411
Internal energy at 298.15 K (Hartree): -385.854361
Enthalpy at 298.15 K (Hartree): -385.853417
Free energy at 298.15 K (Hartree): -385.892906
Heat capacity at 298.15 K (cal/mol K): 28.682
Atomization energy at 0 K (kcal/mol): -1895.030744334
Atomization energy at 298.15 K (kcal/mol): -1907.4943280921
Atomization enthalpy at 298.15 K (kcal/mol): -1918.16323611
Atomization free energy at 298.15 K (kcal/mol): -1765.5392421121