Molecule SMILES: CC(CO)C(C)CCO
Rotational constants A, B, C (GHz): 2.32051, 0.78692, 0.61986
Dipole moment mu (Debye): 2.2105
Isotropic polarizability alpha (Bohr^3): 85.84
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3399
Electronic spatial extent r2 (Bohr^2): 1852.1505
Zero-point vibrational energy (Hartree): 0.22635
Internal energy at 0 K (Hartree): -426.618801
Internal energy at 298.15 K (Hartree): -426.606875
Enthalpy at 298.15 K (Hartree): -426.605931
Free energy at 298.15 K (Hartree): -426.656981
Heat capacity at 298.15 K (cal/mol K): 42.645
Atomization energy at 0 K (kcal/mol): -2232.5960733391
Atomization energy at 298.15 K (kcal/mol): -2247.330612168
Atomization enthalpy at 298.15 K (kcal/mol): -2261.557496216
Atomization free energy at 298.15 K (kcal/mol): -2066.930559794