Molecule SMILES: CCC(C)COCCO
Rotational constants A, B, C (GHz): 4.22811, 0.58814, 0.53958
Dipole moment mu (Debye): 2.2315
Isotropic polarizability alpha (Bohr^3): 87.14
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.3332
Electronic spatial extent r2 (Bohr^2): 2135.6081
Zero-point vibrational energy (Hartree): 0.226482
Internal energy at 0 K (Hartree): -426.624398
Internal energy at 298.15 K (Hartree): -426.612678
Enthalpy at 298.15 K (Hartree): -426.611734
Free energy at 298.15 K (Hartree): -426.662784
Heat capacity at 298.15 K (cal/mol K): 41.306
Atomization energy at 0 K (kcal/mol): -2236.1082412121
Atomization energy at 298.15 K (kcal/mol): -2250.9720468951
Atomization enthalpy at 298.15 K (kcal/mol): -2265.1989309431
Atomization free energy at 298.15 K (kcal/mol): -2070.571994521