Molecule SMILES: CC(O)C#CC(=O)CO
Rotational constants A, B, C (GHz): 4.38621, 0.58809, 0.54976
Dipole moment mu (Debye): 3.3876
Isotropic polarizability alpha (Bohr^3): 77.94
HOMO energy (Hartree): -0.2722
LUMO energy (Hartree): -0.0664
HOMO-LUMO gap (Hartree): 0.2059
Electronic spatial extent r2 (Bohr^2): 1978.908
Zero-point vibrational energy (Hartree): 0.132147
Internal energy at 0 K (Hartree): -458.941492
Internal energy at 298.15 K (Hartree): -458.931038
Enthalpy at 298.15 K (Hartree): -458.930094
Free energy at 298.15 K (Hartree): -458.978756
Heat capacity at 298.15 K (cal/mol K): 35.851
Atomization energy at 0 K (kcal/mol): -1672.2732069511
Atomization energy at 298.15 K (kcal/mol): -1680.8223895671
Atomization enthalpy at 298.15 K (kcal/mol): -1690.305305575
Atomization free energy at 298.15 K (kcal/mol): -1559.2607185781