Molecule SMILES: CC(O)(CO)CCO
Rotational constants A, B, C (GHz): 4.17068, 0.9938, 0.96779
Dipole moment mu (Debye): 2.1145
Isotropic polarizability alpha (Bohr^3): 67.0
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0504
HOMO-LUMO gap (Hartree): 0.3044
Electronic spatial extent r2 (Bohr^2): 1274.016
Zero-point vibrational energy (Hartree): 0.174493
Internal energy at 0 K (Hartree): -423.268277
Internal energy at 298.15 K (Hartree): -423.258232
Enthalpy at 298.15 K (Hartree): -423.257287
Free energy at 298.15 K (Hartree): -423.302924
Heat capacity at 298.15 K (cal/mol K): 36.598
Atomization energy at 0 K (kcal/mol): -1780.4965466361
Atomization energy at 298.15 K (kcal/mol): -1791.967411156
Atomization enthalpy at 298.15 K (kcal/mol): -1803.229315179
Atomization free energy at 298.15 K (kcal/mol): -1648.227062071