Molecule SMILES: CCCC(O)C#CC=O
Rotational constants A, B, C (GHz): 3.91755, 0.55521, 0.51228
Dipole moment mu (Debye): 3.1267
Isotropic polarizability alpha (Bohr^3): 85.38
HOMO energy (Hartree): -0.2698
LUMO energy (Hartree): -0.065
HOMO-LUMO gap (Hartree): 0.2048
Electronic spatial extent r2 (Bohr^2): 2137.9837
Zero-point vibrational energy (Hartree): 0.155664
Internal energy at 0 K (Hartree): -423.004522
Internal energy at 298.15 K (Hartree): -422.993587
Enthalpy at 298.15 K (Hartree): -422.992643
Free energy at 298.15 K (Hartree): -423.04233
Heat capacity at 298.15 K (cal/mol K): 36.912
Atomization energy at 0 K (kcal/mol): -1848.1583320701
Atomization energy at 298.15 K (kcal/mol): -1858.183415854
Atomization enthalpy at 298.15 K (kcal/mol): -1868.852323872
Atomization free energy at 298.15 K (kcal/mol): -1722.372270493