Molecule SMILES: CCCC(=O)C(O)C=O
Rotational constants A, B, C (GHz): 3.05799, 0.80882, 0.6964
Dipole moment mu (Debye): 4.3849
Isotropic polarizability alpha (Bohr^3): 74.53
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): -0.0508
HOMO-LUMO gap (Hartree): 0.2053
Electronic spatial extent r2 (Bohr^2): 1650.0708
Zero-point vibrational energy (Hartree): 0.154906
Internal energy at 0 K (Hartree): -460.188238
Internal energy at 298.15 K (Hartree): -460.177743
Enthalpy at 298.15 K (Hartree): -460.176799
Free energy at 298.15 K (Hartree): -460.225685
Heat capacity at 298.15 K (cal/mol K): 36.087
Atomization energy at 0 K (kcal/mol): -1826.7659227511
Atomization energy at 298.15 K (kcal/mol): -1837.0664829861
Atomization enthalpy at 298.15 K (kcal/mol): -1847.7353910041
Atomization free energy at 298.15 K (kcal/mol): -1700.497306753