Molecule SMILES: CC(C)OC1CC1(C)O
Rotational constants A, B, C (GHz): 2.88193, 0.97805, 0.89376
Dipole moment mu (Debye): 0.5602
Isotropic polarizability alpha (Bohr^3): 83.28
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3088
Electronic spatial extent r2 (Bohr^2): 1455.8175
Zero-point vibrational energy (Hartree): 0.201705
Internal energy at 0 K (Hartree): -425.411362
Internal energy at 298.15 K (Hartree): -425.400512
Enthalpy at 298.15 K (Hartree): -425.399568
Free energy at 298.15 K (Hartree): -425.447111
Heat capacity at 298.15 K (cal/mol K): 40.579
Atomization energy at 0 K (kcal/mol): -2102.7688538021
Atomization energy at 298.15 K (kcal/mol): -2116.401486827
Atomization enthalpy at 298.15 K (kcal/mol): -2129.442378865
Atomization free energy at 298.15 K (kcal/mol): -1948.94882765