Molecule SMILES: CC1C2OC(C)(C)C12C
Rotational constants A, B, C (GHz): 2.13802, 1.59357, 1.31619
Dipole moment mu (Debye): 1.6241
Isotropic polarizability alpha (Bohr^3): 85.67
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.083
HOMO-LUMO gap (Hartree): 0.309
Electronic spatial extent r2 (Bohr^2): 1155.199
Zero-point vibrational energy (Hartree): 0.203327
Internal energy at 0 K (Hartree): -388.266266
Internal energy at 298.15 K (Hartree): -388.256363
Enthalpy at 298.15 K (Hartree): -388.255418
Free energy at 298.15 K (Hartree): -388.299832
Heat capacity at 298.15 K (cal/mol K): 38.59
Atomization energy at 0 K (kcal/mol): -2148.395660701
Atomization energy at 298.15 K (kcal/mol): -2162.6231722581
Atomization enthalpy at 298.15 K (kcal/mol): -2175.663436787
Atomization free energy at 298.15 K (kcal/mol): -1993.461806074