Molecule SMILES: CC#CC(=O)C#CCO
Rotational constants A, B, C (GHz): 3.37959, 0.6025, 0.51462
Dipole moment mu (Debye): 5.4462
Isotropic polarizability alpha (Bohr^3): 86.32
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): -0.0695
HOMO-LUMO gap (Hartree): 0.1898
Electronic spatial extent r2 (Bohr^2): 2061.9398
Zero-point vibrational energy (Hartree): 0.108586
Internal energy at 0 K (Hartree): -420.571576
Internal energy at 298.15 K (Hartree): -420.560935
Enthalpy at 298.15 K (Hartree): -420.559991
Free energy at 298.15 K (Hartree): -420.610292
Heat capacity at 298.15 K (cal/mol K): 34.214
Atomization energy at 0 K (kcal/mol): -1577.1660603841
Atomization energy at 298.15 K (kcal/mol): -1583.821420838
Atomization enthalpy at 298.15 K (kcal/mol): -1592.1183448361
Atomization free energy at 298.15 K (kcal/mol): -1478.691700523