Molecule SMILES: CCC(O)C(=O)CO
Rotational constants A, B, C (GHz): 3.8238, 1.15641, 0.93739
Dipole moment mu (Debye): 1.7755
Isotropic polarizability alpha (Bohr^3): 65.27
HOMO energy (Hartree): -0.2744
LUMO energy (Hartree): -0.0397
HOMO-LUMO gap (Hartree): 0.2347
Electronic spatial extent r2 (Bohr^2): 1235.9485
Zero-point vibrational energy (Hartree): 0.150926
Internal energy at 0 K (Hartree): -422.093417
Internal energy at 298.15 K (Hartree): -422.083919
Enthalpy at 298.15 K (Hartree): -422.082974
Free energy at 298.15 K (Hartree): -422.128287
Heat capacity at 298.15 K (cal/mol K): 33.425
Atomization energy at 0 K (kcal/mol): -1671.1129428101
Atomization energy at 298.15 K (kcal/mol): -1681.149949265
Atomization enthalpy at 298.15 K (kcal/mol): -1691.225861278
Atomization free energy at 298.15 K (kcal/mol): -1552.354354524