Molecule SMILES: CC1OCC=CC2CC12
Rotational constants A, B, C (GHz): 2.37867, 1.73392, 1.1432
Dipole moment mu (Debye): 1.0
Isotropic polarizability alpha (Bohr^3): 84.94
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2474
Electronic spatial extent r2 (Bohr^2): 1130.9185
Zero-point vibrational energy (Hartree): 0.184012
Internal energy at 0 K (Hartree): -387.083505
Internal energy at 298.15 K (Hartree): -387.075262
Enthalpy at 298.15 K (Hartree): -387.074318
Free energy at 298.15 K (Hartree): -387.116178
Heat capacity at 298.15 K (cal/mol K): 32.751
Atomization energy at 0 K (kcal/mol): -2034.0541082661
Atomization energy at 298.15 K (kcal/mol): -2047.546179275
Atomization enthalpy at 298.15 K (kcal/mol): -2059.401079303
Atomization free energy at 298.15 K (kcal/mol): -1891.930849874