Molecule SMILES: CC1CC(C)O1
Rotational constants A, B, C (GHz): 7.09839, 2.5176, 2.36131
Dipole moment mu (Debye): 1.5588
Isotropic polarizability alpha (Bohr^3): 56.92
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0942
HOMO-LUMO gap (Hartree): 0.3341
Electronic spatial extent r2 (Bohr^2): 627.2141
Zero-point vibrational energy (Hartree): 0.14242
Internal energy at 0 K (Hartree): -271.628346
Internal energy at 298.15 K (Hartree): -271.621668
Enthalpy at 298.15 K (Hartree): -271.620724
Free energy at 298.15 K (Hartree): -271.658548
Heat capacity at 298.15 K (cal/mol K): 24.277
Atomization energy at 0 K (kcal/mol): -1460.324512093
Atomization energy at 298.15 K (kcal/mol): -1470.35398844
Atomization enthalpy at 298.15 K (kcal/mol): -1479.24579097
Atomization free energy at 298.15 K (kcal/mol): -1357.402995949