Molecule SMILES: CC1OC(C)C2CC12
Rotational constants A, B, C (GHz): 3.30194, 1.91417, 1.46855
Dipole moment mu (Debye): 1.325
Isotropic polarizability alpha (Bohr^3): 74.61
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0906
HOMO-LUMO gap (Hartree): 0.3374
Electronic spatial extent r2 (Bohr^2): 943.8685
Zero-point vibrational energy (Hartree): 0.177693
Internal energy at 0 K (Hartree): -349.012278
Internal energy at 298.15 K (Hartree): -349.004486
Enthalpy at 298.15 K (Hartree): -349.003542
Free energy at 298.15 K (Hartree): -349.043892
Heat capacity at 298.15 K (cal/mol K): 30.607
Atomization energy at 0 K (kcal/mol): -1893.206575671
Atomization energy at 298.15 K (kcal/mol): -1906.092472986
Atomization enthalpy at 298.15 K (kcal/mol): -1917.355004518
Atomization free energy at 298.15 K (kcal/mol): -1759.545903653