Molecule SMILES: CCCC(=O)C(=O)CO
Rotational constants A, B, C (GHz): 4.49303, 0.69788, 0.6131
Dipole moment mu (Debye): 1.3879
Isotropic polarizability alpha (Bohr^3): 73.59
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0817
HOMO-LUMO gap (Hartree): 0.1574
Electronic spatial extent r2 (Bohr^2): 1812.3933
Zero-point vibrational energy (Hartree): 0.154788
Internal energy at 0 K (Hartree): -460.187356
Internal energy at 298.15 K (Hartree): -460.17648
Enthalpy at 298.15 K (Hartree): -460.175536
Free energy at 298.15 K (Hartree): -460.224915
Heat capacity at 298.15 K (cal/mol K): 36.852
Atomization energy at 0 K (kcal/mol): -1826.2124598131
Atomization energy at 298.15 K (kcal/mol): -1836.2739391191
Atomization enthalpy at 298.15 K (kcal/mol): -1846.9428471371
Atomization free energy at 298.15 K (kcal/mol): -1700.014124823