Molecule SMILES: COCCC(CO)CO
Rotational constants A, B, C (GHz): 3.36216, 0.62682, 0.55438
Dipole moment mu (Debye): 2.3574
Isotropic polarizability alpha (Bohr^3): 79.86
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.06
HOMO-LUMO gap (Hartree): 0.307
Electronic spatial extent r2 (Bohr^2): 2021.8321
Zero-point vibrational energy (Hartree): 0.203706
Internal energy at 0 K (Hartree): -462.540716
Internal energy at 298.15 K (Hartree): -462.529393
Enthalpy at 298.15 K (Hartree): -462.528449
Free energy at 298.15 K (Hartree): -462.578284
Heat capacity at 298.15 K (cal/mol K): 39.59
Atomization energy at 0 K (kcal/mol): -2047.2638002251
Atomization energy at 298.15 K (kcal/mol): -2060.5989939841
Atomization enthalpy at 298.15 K (kcal/mol): -2073.6398860221
Atomization free energy at 298.15 K (kcal/mol): -1894.329189272