Molecule SMILES: CC1C2OC3CC3C12C
Rotational constants A, B, C (GHz): 2.11157, 1.82775, 1.45415
Dipole moment mu (Debye): 1.3959
Isotropic polarizability alpha (Bohr^3): 81.37
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0884
HOMO-LUMO gap (Hartree): 0.3182
Electronic spatial extent r2 (Bohr^2): 1051.7567
Zero-point vibrational energy (Hartree): 0.182936
Internal energy at 0 K (Hartree): -387.054984
Internal energy at 298.15 K (Hartree): -387.046686
Enthalpy at 298.15 K (Hartree): -387.045742
Free energy at 298.15 K (Hartree): -387.087168
Heat capacity at 298.15 K (cal/mol K): 33.387
Atomization energy at 0 K (kcal/mol): -2016.156924077
Atomization energy at 298.15 K (kcal/mol): -2029.6144820911
Atomization enthalpy at 298.15 K (kcal/mol): -2041.469382119
Atomization free energy at 298.15 K (kcal/mol): -1873.726813784