Molecule SMILES: CC1CC2OCC=CC12
Rotational constants A, B, C (GHz): 2.61884, 1.60499, 1.33214
Dipole moment mu (Debye): 1.1033
Isotropic polarizability alpha (Bohr^3): 83.67
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2568
Electronic spatial extent r2 (Bohr^2): 1069.4555
Zero-point vibrational energy (Hartree): 0.184169
Internal energy at 0 K (Hartree): -387.087898
Internal energy at 298.15 K (Hartree): -387.079891
Enthalpy at 298.15 K (Hartree): -387.078947
Free energy at 298.15 K (Hartree): -387.120172
Heat capacity at 298.15 K (cal/mol K): 31.974
Atomization energy at 0 K (kcal/mol): -2036.810755303
Atomization energy at 298.15 K (kcal/mol): -2050.450918436
Atomization enthalpy at 298.15 K (kcal/mol): -2062.305818464
Atomization free energy at 298.15 K (kcal/mol): -1894.4371208201