Molecule SMILES: C(CCOCC=O)CO
Rotational constants A, B, C (GHz): 12.20238, 0.37647, 0.36941
Dipole moment mu (Debye): 3.0413
Isotropic polarizability alpha (Bohr^3): 77.81
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 2796.4139
Zero-point vibrational energy (Hartree): 0.178438
Internal energy at 0 K (Hartree): -461.352489
Internal energy at 298.15 K (Hartree): -461.34109
Enthalpy at 298.15 K (Hartree): -461.340145
Free energy at 298.15 K (Hartree): -461.391371
Heat capacity at 298.15 K (cal/mol K): 37.523
Atomization energy at 0 K (kcal/mol): -1929.4922835961
Atomization energy at 298.15 K (kcal/mol): -1941.002681183
Atomization enthalpy at 298.15 K (kcal/mol): -1952.856953702
Atomization free energy at 298.15 K (kcal/mol): -1790.753181241