Molecule SMILES: CCC(O)CC(=O)CO
Rotational constants A, B, C (GHz): 3.93356, 0.7116, 0.67137
Dipole moment mu (Debye): 4.2392
Isotropic polarizability alpha (Bohr^3): 76.42
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.2379
Electronic spatial extent r2 (Bohr^2): 1744.9108
Zero-point vibrational energy (Hartree): 0.179086
Internal energy at 0 K (Hartree): -461.381441
Internal energy at 298.15 K (Hartree): -461.370538
Enthalpy at 298.15 K (Hartree): -461.369594
Free energy at 298.15 K (Hartree): -461.418511
Heat capacity at 298.15 K (cal/mol K): 38.563
Atomization energy at 0 K (kcal/mol): -1947.6599241641
Atomization energy at 298.15 K (kcal/mol): -1959.4815662151
Atomization enthalpy at 298.15 K (kcal/mol): -1971.3364662431
Atomization free energy at 298.15 K (kcal/mol): -1807.7837755011