Molecule SMILES: CCCC(=O)C(O)C#C
Rotational constants A, B, C (GHz): 2.60287, 0.90946, 0.72305
Dipole moment mu (Debye): 2.9726
Isotropic polarizability alpha (Bohr^3): 77.92
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): -0.0336
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 1594.2815
Zero-point vibrational energy (Hartree): 0.155107
Internal energy at 0 K (Hartree): -423.010684
Internal energy at 298.15 K (Hartree): -423.000128
Enthalpy at 298.15 K (Hartree): -422.999184
Free energy at 298.15 K (Hartree): -423.047821
Heat capacity at 298.15 K (cal/mol K): 37.257
Atomization energy at 0 K (kcal/mol): -1852.0250425281
Atomization energy at 298.15 K (kcal/mol): -1862.2879522231
Atomization enthalpy at 298.15 K (kcal/mol): -1872.9568602411
Atomization free energy at 298.15 K (kcal/mol): -1725.817922412