Molecule SMILES: CCCOCC(=O)CO
Rotational constants A, B, C (GHz): 2.93589, 0.69782, 0.6239
Dipole moment mu (Debye): 2.9651
Isotropic polarizability alpha (Bohr^3): 76.41
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1858.4407
Zero-point vibrational energy (Hartree): 0.178948
Internal energy at 0 K (Hartree): -461.368303
Internal energy at 298.15 K (Hartree): -461.35739
Enthalpy at 298.15 K (Hartree): -461.356446
Free energy at 298.15 K (Hartree): -461.406186
Heat capacity at 298.15 K (cal/mol K): 37.624
Atomization energy at 0 K (kcal/mol): -1939.4157109221
Atomization energy at 298.15 K (kcal/mol): -1951.2310778831
Atomization enthalpy at 298.15 K (kcal/mol): -1963.0859779111
Atomization free energy at 298.15 K (kcal/mol): -1800.049727076