Molecule SMILES: CC(C)C1(C)COCO1
Rotational constants A, B, C (GHz): 2.3428, 1.44799, 1.21686
Dipole moment mu (Debye): 1.2291
Isotropic polarizability alpha (Bohr^3): 80.58
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.3298
Electronic spatial extent r2 (Bohr^2): 1181.2786
Zero-point vibrational energy (Hartree): 0.204794
Internal energy at 0 K (Hartree): -425.437509
Internal energy at 298.15 K (Hartree): -425.427639
Enthalpy at 298.15 K (Hartree): -425.426694
Free energy at 298.15 K (Hartree): -425.471942
Heat capacity at 298.15 K (cal/mol K): 37.236
Atomization energy at 0 K (kcal/mol): -2119.176331625
Atomization energy at 298.15 K (kcal/mol): -2133.4239234701
Atomization enthalpy at 298.15 K (kcal/mol): -2146.464187999
Atomization free energy at 298.15 K (kcal/mol): -1964.5305036291