Molecule SMILES: CCC(CO)(CO)CO
Rotational constants A, B, C (GHz): 1.86416, 1.35041, 0.9796
Dipole moment mu (Debye): 2.948
Isotropic polarizability alpha (Bohr^3): 77.09
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0465
HOMO-LUMO gap (Hartree): 0.2972
Electronic spatial extent r2 (Bohr^2): 1325.8518
Zero-point vibrational energy (Hartree): 0.20352
Internal energy at 0 K (Hartree): -462.546287
Internal energy at 298.15 K (Hartree): -462.53499
Enthalpy at 298.15 K (Hartree): -462.534046
Free energy at 298.15 K (Hartree): -462.582228
Heat capacity at 298.15 K (cal/mol K): 41.348
Atomization energy at 0 K (kcal/mol): -2050.7596528641
Atomization energy at 298.15 K (kcal/mol): -2064.111161857
Atomization enthalpy at 298.15 K (kcal/mol): -2077.152053895
Atomization free energy at 298.15 K (kcal/mol): -1896.804084768