Molecule SMILES: CC1OC(C)C11CCC1
Rotational constants A, B, C (GHz): 2.09642, 1.54117, 1.16818
Dipole moment mu (Debye): 1.6277
Isotropic polarizability alpha (Bohr^3): 85.23
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3165
Electronic spatial extent r2 (Bohr^2): 1208.3299
Zero-point vibrational energy (Hartree): 0.204937
Internal energy at 0 K (Hartree): -388.275454
Internal energy at 298.15 K (Hartree): -388.266033
Enthalpy at 298.15 K (Hartree): -388.265089
Free energy at 298.15 K (Hartree): -388.309686
Heat capacity at 298.15 K (cal/mol K): 36.019
Atomization energy at 0 K (kcal/mol): -2154.1612133931
Atomization energy at 298.15 K (kcal/mol): -2168.691184288
Atomization enthalpy at 298.15 K (kcal/mol): -2181.732076326
Atomization free energy at 298.15 K (kcal/mol): -1999.64527976