Molecule SMILES: CC(=O)CC(O)CCO
Rotational constants A, B, C (GHz): 4.11758, 0.64262, 0.60886
Dipole moment mu (Debye): 2.9666
Isotropic polarizability alpha (Bohr^3): 76.24
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0099
HOMO-LUMO gap (Hartree): 0.2296
Electronic spatial extent r2 (Bohr^2): 1859.2892
Zero-point vibrational energy (Hartree): 0.17868
Internal energy at 0 K (Hartree): -461.376285
Internal energy at 298.15 K (Hartree): -461.365033
Enthalpy at 298.15 K (Hartree): -461.364089
Free energy at 298.15 K (Hartree): -461.414125
Heat capacity at 298.15 K (cal/mol K): 39.09
Atomization energy at 0 K (kcal/mol): -1944.4244877601
Atomization energy at 298.15 K (kcal/mol): -1956.0271291701
Atomization enthalpy at 298.15 K (kcal/mol): -1967.882029198
Atomization free energy at 298.15 K (kcal/mol): -1805.0315210271