Molecule SMILES: CCC(O)CC(C)CO
Rotational constants A, B, C (GHz): 3.03963, 0.68873, 0.64509
Dipole moment mu (Debye): 1.6792
Isotropic polarizability alpha (Bohr^3): 86.1
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): 0.0697
HOMO-LUMO gap (Hartree): 0.3306
Electronic spatial extent r2 (Bohr^2): 1896.6861
Zero-point vibrational energy (Hartree): 0.225829
Internal energy at 0 K (Hartree): -426.630365
Internal energy at 298.15 K (Hartree): -426.618368
Enthalpy at 298.15 K (Hartree): -426.617423
Free energy at 298.15 K (Hartree): -426.668471
Heat capacity at 298.15 K (cal/mol K): 42.887
Atomization energy at 0 K (kcal/mol): -2239.8525874151
Atomization energy at 298.15 K (kcal/mol): -2254.542573105
Atomization enthalpy at 298.15 K (kcal/mol): -2268.768829644
Atomization free energy at 298.15 K (kcal/mol): -2074.140638204