Molecule SMILES: CC1CC11OCC=C1C
Rotational constants A, B, C (GHz): 2.36175, 1.53992, 1.11071
Dipole moment mu (Debye): 1.5387
Isotropic polarizability alpha (Bohr^3): 86.72
HOMO energy (Hartree): -0.2036
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 1192.7839
Zero-point vibrational energy (Hartree): 0.1813
Internal energy at 0 K (Hartree): -387.091595
Internal energy at 298.15 K (Hartree): -387.08232
Enthalpy at 298.15 K (Hartree): -387.081375
Free energy at 298.15 K (Hartree): -387.125545
Heat capacity at 298.15 K (cal/mol K): 34.942
Atomization energy at 0 K (kcal/mol): -2039.130656076
Atomization energy at 298.15 K (kcal/mol): -2051.975137797
Atomization enthalpy at 298.15 K (kcal/mol): -2063.829410316
Atomization free energy at 298.15 K (kcal/mol): -1897.808726677