Molecule SMILES: CC1COC11CC2CC12
Rotational constants A, B, C (GHz): 2.87301, 1.41437, 1.2239
Dipole moment mu (Debye): 1.4964
Isotropic polarizability alpha (Bohr^3): 81.77
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3121
Electronic spatial extent r2 (Bohr^2): 1127.6981
Zero-point vibrational energy (Hartree): 0.182622
Internal energy at 0 K (Hartree): -387.046924
Internal energy at 298.15 K (Hartree): -387.038577
Enthalpy at 298.15 K (Hartree): -387.037632
Free energy at 298.15 K (Hartree): -387.080028
Heat capacity at 298.15 K (cal/mol K): 32.647
Atomization energy at 0 K (kcal/mol): -2011.099201537
Atomization energy at 298.15 K (kcal/mol): -2024.52601161
Atomization enthalpy at 298.15 K (kcal/mol): -2036.380284129
Atomization free energy at 298.15 K (kcal/mol): -1869.246399524