Molecule SMILES: CCC(OC)C(O)CO
Rotational constants A, B, C (GHz): 2.33376, 1.00574, 0.74938
Dipole moment mu (Debye): 1.3894
Isotropic polarizability alpha (Bohr^3): 78.66
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0596
HOMO-LUMO gap (Hartree): 0.308
Electronic spatial extent r2 (Bohr^2): 1572.8171
Zero-point vibrational energy (Hartree): 0.202734
Internal energy at 0 K (Hartree): -462.547268
Internal energy at 298.15 K (Hartree): -462.535791
Enthalpy at 298.15 K (Hartree): -462.534847
Free energy at 298.15 K (Hartree): -462.584565
Heat capacity at 298.15 K (cal/mol K): 40.661
Atomization energy at 0 K (kcal/mol): -2051.3752391931
Atomization energy at 298.15 K (kcal/mol): -2064.6137965661
Atomization enthalpy at 298.15 K (kcal/mol): -2077.6546886041
Atomization free energy at 298.15 K (kcal/mol): -1898.2705733011