Molecule SMILES: C(CC(C=O)C=O)CO
Rotational constants A, B, C (GHz): 2.50424, 0.73216, 0.58745
Dipole moment mu (Debye): 2.4574
Isotropic polarizability alpha (Bohr^3): 73.99
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): -0.0549
HOMO-LUMO gap (Hartree): 0.2036
Electronic spatial extent r2 (Bohr^2): 1820.2421
Zero-point vibrational energy (Hartree): 0.155036
Internal energy at 0 K (Hartree): -460.171886
Internal energy at 298.15 K (Hartree): -460.161193
Enthalpy at 298.15 K (Hartree): -460.160248
Free energy at 298.15 K (Hartree): -460.209488
Heat capacity at 298.15 K (cal/mol K): 35.849
Atomization energy at 0 K (kcal/mol): -1816.504895583
Atomization energy at 298.15 K (kcal/mol): -1826.6812090361
Atomization enthalpy at 298.15 K (kcal/mol): -1837.349489545
Atomization free energy at 298.15 K (kcal/mol): -1690.3335434801