Molecule SMILES: C1C2CC3(OCC=C3)C12
Rotational constants A, B, C (GHz): 3.97335, 1.32491, 1.21328
Dipole moment mu (Debye): 1.1415
Isotropic polarizability alpha (Bohr^3): 81.68
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2404
Electronic spatial extent r2 (Bohr^2): 1084.3364
Zero-point vibrational energy (Hartree): 0.16022
Internal energy at 0 K (Hartree): -385.861622
Internal energy at 298.15 K (Hartree): -385.854222
Enthalpy at 298.15 K (Hartree): -385.853278
Free energy at 298.15 K (Hartree): -385.893546
Heat capacity at 298.15 K (cal/mol K): 29.71
Atomization energy at 0 K (kcal/mol): -1895.1631487331
Atomization energy at 298.15 K (kcal/mol): -1907.407104341
Atomization enthalpy at 298.15 K (kcal/mol): -1918.076012359
Atomization free energy at 298.15 K (kcal/mol): -1765.9408478721