Molecule SMILES: C#CCCC(=O)C#C
Rotational constants A, B, C (GHz): 5.77026, 0.91721, 0.79908
Dipole moment mu (Debye): 2.5886
Isotropic polarizability alpha (Bohr^3): 71.0
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): -0.0629
HOMO-LUMO gap (Hartree): 0.1991
Electronic spatial extent r2 (Bohr^2): 1330.3629
Zero-point vibrational energy (Hartree): 0.103155
Internal energy at 0 K (Hartree): -345.349817
Internal energy at 298.15 K (Hartree): -345.340997
Enthalpy at 298.15 K (Hartree): -345.340052
Free energy at 298.15 K (Hartree): -345.383982
Heat capacity at 298.15 K (cal/mol K): 30.737
Atomization energy at 0 K (kcal/mol): -1478.534195764
Atomization energy at 298.15 K (kcal/mol): -1485.443697363
Atomization enthalpy at 298.15 K (kcal/mol): -1493.147625356
Atomization free energy at 298.15 K (kcal/mol): -1386.587184521