Molecule SMILES: CC(O)CC(O)CCO
Rotational constants A, B, C (GHz): 4.25866, 0.61674, 0.56028
Dipole moment mu (Debye): 3.9321
Isotropic polarizability alpha (Bohr^3): 79.46
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0549
HOMO-LUMO gap (Hartree): 0.3016
Electronic spatial extent r2 (Bohr^2): 1997.2143
Zero-point vibrational energy (Hartree): 0.203199
Internal energy at 0 K (Hartree): -462.561654
Internal energy at 298.15 K (Hartree): -462.550375
Enthalpy at 298.15 K (Hartree): -462.549431
Free energy at 298.15 K (Hartree): -462.5986
Heat capacity at 298.15 K (cal/mol K): 40.872
Atomization energy at 0 K (kcal/mol): -2060.4025836671
Atomization energy at 298.15 K (kcal/mol): -2073.7653878221
Atomization enthalpy at 298.15 K (kcal/mol): -2086.80627986
Atomization free energy at 298.15 K (kcal/mol): -1907.077662116