Molecule SMILES: CC1C2OC3(C)CC3C12
Rotational constants A, B, C (GHz): 3.14669, 1.40006, 1.31903
Dipole moment mu (Debye): 1.2058
Isotropic polarizability alpha (Bohr^3): 81.63
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.3095
Electronic spatial extent r2 (Bohr^2): 1098.3444
Zero-point vibrational energy (Hartree): 0.18287
Internal energy at 0 K (Hartree): -387.059445
Internal energy at 298.15 K (Hartree): -387.051154
Enthalpy at 298.15 K (Hartree): -387.050209
Free energy at 298.15 K (Hartree): -387.091723
Heat capacity at 298.15 K (cal/mol K): 33.375
Atomization energy at 0 K (kcal/mol): -2018.956241726
Atomization energy at 298.15 K (kcal/mol): -2032.418192303
Atomization enthalpy at 298.15 K (kcal/mol): -2044.272464822
Atomization free energy at 298.15 K (kcal/mol): -1876.585117279