Molecule SMILES: CCC(C=O)C(=O)CO
Rotational constants A, B, C (GHz): 2.39545, 1.01716, 0.80768
Dipole moment mu (Debye): 3.1561
Isotropic polarizability alpha (Bohr^3): 73.66
HOMO energy (Hartree): -0.2668
LUMO energy (Hartree): -0.0632
HOMO-LUMO gap (Hartree): 0.2035
Electronic spatial extent r2 (Bohr^2): 1462.8842
Zero-point vibrational energy (Hartree): 0.155013
Internal energy at 0 K (Hartree): -460.187969
Internal energy at 298.15 K (Hartree): -460.177334
Enthalpy at 298.15 K (Hartree): -460.17639
Free energy at 298.15 K (Hartree): -460.225376
Heat capacity at 298.15 K (cal/mol K): 36.289
Atomization energy at 0 K (kcal/mol): -1826.5971228301
Atomization energy at 298.15 K (kcal/mol): -1836.809831805
Atomization enthalpy at 298.15 K (kcal/mol): -1847.4787398231
Atomization free energy at 298.15 K (kcal/mol): -1700.303406472