Molecule SMILES: CC1CC=CC2OCC12
Rotational constants A, B, C (GHz): 2.37562, 1.72337, 1.17709
Dipole moment mu (Debye): 2.0908
Isotropic polarizability alpha (Bohr^3): 82.44
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.2473
Electronic spatial extent r2 (Bohr^2): 1112.3266
Zero-point vibrational energy (Hartree): 0.184591
Internal energy at 0 K (Hartree): -387.089231
Internal energy at 298.15 K (Hartree): -387.081134
Enthalpy at 298.15 K (Hartree): -387.08019
Free energy at 298.15 K (Hartree): -387.121818
Heat capacity at 298.15 K (cal/mol K): 31.796
Atomization energy at 0 K (kcal/mol): -2037.6472248
Atomization energy at 298.15 K (kcal/mol): -2051.2309121231
Atomization enthalpy at 298.15 K (kcal/mol): -2063.085812151
Atomization free energy at 298.15 K (kcal/mol): -1895.4700006341