Molecule SMILES: CC1(CC1)COCCO
Rotational constants A, B, C (GHz): 3.30791, 0.73955, 0.71683
Dipole moment mu (Debye): 2.1593
Isotropic polarizability alpha (Bohr^3): 83.41
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.3362
Electronic spatial extent r2 (Bohr^2): 1724.7002
Zero-point vibrational energy (Hartree): 0.204006
Internal energy at 0 K (Hartree): -425.404558
Internal energy at 298.15 K (Hartree): -425.394042
Enthalpy at 298.15 K (Hartree): -425.393097
Free energy at 298.15 K (Hartree): -425.441095
Heat capacity at 298.15 K (cal/mol K): 38.271
Atomization energy at 0 K (kcal/mol): -2098.4992825661
Atomization energy at 298.15 K (kcal/mol): -2112.3415035971
Atomization enthalpy at 298.15 K (kcal/mol): -2125.381768126
Atomization free energy at 298.15 K (kcal/mol): -1945.173733506